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First virtual Bilateral Conference on Functional Materials (BiC-FM)

Welcome to First virtual Bilateral Conference on Functional Materials (BiC-FM)!!!

Dear BiC-FM 2020 participant,

We are pleased to welcome you to the First Bilateral Conference on Functional Materials organized between two neighboring countries with a long history of successful scientific collaboration: Finland and Russia!

The aim of this conference is to strengthen the existing mutual research and to establish new collaborations between scientific groups from Russia and Finland. We would like to motivate groups to share their recent advancements in both fundamental and applied science of functional materials. We wish that the Conference forms as a substantially important platform for students and young scientists to attend lectures and interact with the leading senior scientists at the forefront of their fields. Equally importantly, the Conference offers opportunities for the young scientist to introduce their state-of-the-art research work.

The BiC-FM 202 °Conference has attracted more than 130 participants registered not only from Finland and Russia, but also from various universities and institutions around the globe from such countries as India, Malaysia, Israel, Vietnam, USA, Great Britain and Brazil. Together we create new traditions, we support intensive idea exchange and virtual networking!

We thank our committed organizers, conscientious scientific committee and tireless administrative staff for their priceless help. We are grateful to the financial support by our generous sponsors and in particularly acknowledge Russian Science Foundation (Project identifier: 17-19-01787).

We wish that you will have enjoyable, enlightening and productive days during our Conference. We also look forward the pandemic situation in the World becoming better to organize face to face meetings in the forthcoming years!

Sincerely yours,

Conference chairs

Albert G. Nasibulin and Tanja Kallio

Organizers

Scientific committee

Regular Members

prof. Albert Nasibulin

Skolkovo Institute of science and technology

Prof. Tanja Kallio

Aalto University

Dr. Dmitry Krasnikov

Skolkovo Institute of science and technology

Invited members

Prof. Ivan Bobrinetskiy

National Research University of Electronic Technology

Dr. Maryam Borghei

Aalto University

Prof. Lyubov Bulusheva

Novosibirsk State University

Prof. Nikolay Gippius

Skolkovo Institute of science and technology

Prof. Dmitry Gorin

Skolkovo Institute of science and technology

Prof. Boris Gorshunov

Moscow Institute of Physics and Technology

Prof. Georgy Fedorov

Moscow Institute of Physics and Technology

Prof. Krizstian Kordas

University of Oulu

Prof. Vladimir Kuznetsov

Boreskov Institute of Catalysis SB RAS

Prof. Tomi Laurila

Aalto University

Prof. Peter Lund

Aalto University

Prof. Kati Miettunen

University of Turku

Prof. Vladimir Mordkovich

Technological Institute for Superhard and Novel Carbon Materials

Dr. Virpi Siipola

VTT Technical Research Centre of Finland

Prof. Sergey Shandakov

Кеmerovo State University

Prof. Yury Svirko

University of Eastern Finland

Prof. Anvar Zakhidov

ITMO University

Organizing committee

Chairs

prof. Albert Nasibulin

Skolkovo Institute of science and technology

Prof. Tanja Kallio

Aalto University

Secretary

Dr. Dmitry Krasnikov

Dr. Fedor Fedorov

Dr. Daria Kopylova

Dr. Anastasia Goldt

Mr. Eldar Khabushev

Dr. Ekaterina Fedorovskaya

Mr. Javier Antonio Ramirez Benavides

Scope

The aim of the Conference is to provide a platform for discussion of the recent advances in both fundamental and applied science of novel functional materials with a special attention to low dimensional materials to force birateral collaboration.

The Conference will be held October, 8–9, 2020.

Scientific program

Synthesis (of functional materials)

Modelling (of functional materials)

Electrochemical Applications (of functional materials)

Photonics (of functional materials)

Modification/functionalization (of functional materials)

Sponsors

Program

Thursday, October 8

9.45

Opening Speech

Session 1: Synthesis

10.00

Keynote Talk 1: Alexander Okotrub

10.25

Keynote Talk 2: Esko Kauppinen

10.50

Oral Talk 1: Vladimir Kuznetsov

11.05

Oral Talk 2: Hasaan Butt

11.20

Break

Session 2: Modelling

11.45

Keynote Talk 3: Olga Glukhova

12.10

Keynote Talk 4: Kari Laasonen

12.35

Oral Talk 3: Stefan Shcherbinin

12:50

Oral Talk 4: Alexander Kvashnin

13:05

Sponsor talk (Swagelok)

13.20

Break/lunch time

Session 3: Electrochemistry. I

14.40

Keynote Talk 5: Keith Stevenson

15.05

Keynote Talk 6: Carita Kvarnström

15.30

Oral Talk 5: Bernardo Barbiellini

15.45

Oral Talk 6: Stanislav Evlashin

16.00

Break

Session 3: Electrochemistry. II

16.25

Keynote Talk 7: Cristina Flox

16.50

Keynote Talk 8: Jari Koskinen

17.15

Oral Talk 7: Stanislav Fedotov

17.30

Oral Talk 8: Muhammad Asghar

Friday, October 9

9.45

Session 4: Photonics. I

10.00

Keynote Talk 9: Zhipei Sun

10.25

Keynote Talk 10: Yury Gladush

10.50

Oral Talk 9: Aleksei Emelianov

11.05

Oral Talk 10: Dmitry Mitin

11.20

Break

Flash presentations

Please find the schedule below

13.20

Break/lunch time

Session 4: Photonics. II

14.40

Keynote Talk 11: Elena Obraztsova

15.05

Keynote Talk 12: Sergey Makarov

15.30

Oral Talk 11: Bakhysh Bairamov

15.45

Oral Talk 12: Dmitry Chermoshentsev

16.00

Break

Session 5: Modification/functionalization

16.25

Keynote Talk 13: Polina Kuzhir

16.50

Keynote Talk 14: Ayrat Dimiev

17.15

Oral Talk 13: Boris Gorshunov

17.30

Oral Talk 14: Markus Ahlskog

17.45

Closing remarks

Flash session #1: Synthesis of materials

Chairs: A. Nasibulin, D. Krasnikov

Alisa Shaikhulova

High-yield synthesis of single-walled carbon nanotube films for targeted applications

Ilya Novikov

Residence time as a tool for optimization of aerosol CVD synthesis of single-walled carbon nanotubes

Alexey Zavorin

Topochemical transformations in MWCNTs-Si composites at high temperatures

Elena Shlyakhova

Nitrogen – doped porous carbon obtained by precipitation of acetonitrile vapors on template C–CaO nanoparticles for electrochemical applications

Maksim Vladimirovich Lomakin

Preparation of carbon nanotube fibers by folding the randomly oriented SWCNT films

Dharshini Perumal

Green synthesis of reduced graphene oxide for biomedical applications

Svetlana Stolyarova

Thermal shock as a new approach for the synthesis of porous MoS₂

Maria Vikulova

Preparation of functional carbon coatings on the surface of hollandite-like ceramics with composition of K1.53(Сu0.76Ti7.24)O₁₆

Siti Nadiah Zulkifli

Synthesis, Characterization and Toxicity Studies Of Gold Nanoparticles For Biomedical Applications

Ashreen Norman

Green Synthesis Approach to Produce Luminescent Nanoparticles from Agricultural Waste and their potential biomedical application

Javier Antonio Ramirez Benavides

Synthesis of core shell Nano magnets with size tailoring by aerosol CVD

Tatiana Abakumova

Prussian-blue lipid nanoparticles for effective siRNA delivery to liver

Emmellie Laura Albert

Toxicity evaluation of Herbs based Carbon Dots using Artemia Salina Cyst and its three larval stage

Che Azurahanim Che Abdullah

Fabrication of magnetic graphene oxide and its developmental toxicity to Artemia Salina Cyst and its three larval stage

Muhammad Azri Muhamad Yusop

Biogenic synthesis of titanium dioxide: its composite with iron oxide and their potential biomedical application

Flash session #2 :Physics of materials

Chairs: D. Kopylova, Yu. Gladush

Vasilii Vasilchenko

Polarons in Two-dimensional Pnictogens: DFT Study

Nikita Gudkov

Parametric modelling of electric percolation and conductivity of carbon nanotubes nanocomposite

Aram Mckrtchyan

Pulse switchable fiber laser based on ionic liquid gated carbon nanotube saturable absorber

Denis Zhigunov

Enhanced imaging of single Si nanoparticles using non-reflective SWCNT membranes

Ivan Komarov

Low cost lasers as suitable instrument for graphene oxide thin film modification

Tigran Prazyan

Optical Properties Of Carbon Nanodots Obtained From The Kuzbass Basin Coals

Alexandr Parfenov

Influence of allotropy of carbon nanostructures on tribological and rheological processes in plastic lubricants

Konstantin A Motovilov

Copper (2+) ions decrease conductivity of melanin in both bulk and film forms

Nikita Nekrasov

Toxin detection through graphene Dirac point shift tracking

Vladislav Andryushkin

Investigation of structural and optical properties of three-dimensional InGaPAs islands

Abinash Das

Visible light driven photocatalytic performance of Ag modified ZnO nanorod through effective charge carrier separation

Asmaa Gamal Ahmed

Terahertz-infrared excitations in the Ba0.2Pb0.8Al1.2Fe10.8O19 single crystal

Vladislav Nikolaevich Mironyuk

Dependence of frequency-capacitance curves for the «Air – Langmuir Monolayer – Water» system on the colloid solution amount spread out the water surface

Dmitry Khudyakov

Nonlinear optical absorption in lead halide perovskite thin films

Gee Een Lau

Eco-Friendly Photocatalysts for Degradation of Dyes

Flash session #3: Chemistry of materials

Chairs: F. Fedorov, A. Goldt, E. Fedorovskaya

Anna Iurchenkova

Electrochemical behaviour of thermally reduced graphite oxide in Li-ion batteries

Vasily Artemov

Electrodynamic properties of low-dimensional water

Ahaliabadeh Zahra

Enhanced electrochemical performance of TiO₂ modified LiNi0.6Co0.2Mn0.2O₂ cathode material via atomic layer deposition

Andrey Shevtsov

Protective spinel coating for Li1.17Ni0.17Mn0.50Co0.17O₂ cathode for Li-ion batteries through single-source precursor approach

Natrah Shafiqah Rosli

Composites nano-titania graphite for photocatalytic and antibacterial activities

Anna Vorfolomeeva

Phosphorus-filled single-walled carbon nanotubes: synthesis, characterization and electrochemical properties

Anna Kobets

Li-ion batteries with negative electrodes made of reduced graphite oxide

P. Murali Krishna / Gurdeep Rattu

Polyacrylic acid modified cerium oxide nanoparticles for non-enzymatic H₂O₂ Sensor

Julia Bondareva

Naphthyl – functionalized dendrimers can regulate surface properties of materials

Dmitrii Stolbov

N-doped graphene nanoflakes for catalysis and tribology

Anna Vershinina

The influence of chlorine and chloroauric acid treatment on electromechanical properties of SWCNT fibers

Daniil A. Ilatovskii

Stable doping of carbon nanotubes by V₂O₅ using fast sol-gel method

Yury Panasenko

Flexible supercapacitors based on free-standing films of polyaniline/single-walled carbon nanotube composites

Durga Sankar Vavilapalli

Multifunctional brownmillerites for efficient energy harvesting and storage applications

Anton Vorobei

Deagglomeration of carbon nanotubes via rapid expansion of supercritical suspensions

Oral Sessions

Thursday, October 8

Day 1, October 8

Session 1: Synthesis of novel materials Сhairs: A. Nasibulin / T. Kallio

10.00–10.25

Keynote Talk 1 Prof. Alexander Okotrub

Structure of graphitized films formed on the diamond surface under high-temperature annealing Keynote

10.25–10.50

Talk 2 Prof. Esko Kauppinen

FC–CVD synthesis large diameter CNTs for transparent conductor applications

10.50–11.05

Oral Talk 1 Prof. Vladimir Kuznetsov

Characterization of the distribution of multilayer carbon nanotubes in polymer composites using cyclic measurements of current-voltage characteristics

11.05–11.20

Oral Talk 2: Prof. Hasaan Butt

The electric resistivity and piezoresistive response of functional carbon nanocomposites

11.15–11.45

Break

Session 2: Modelling of novel materials Сhairs: I. Bobrinetskiy /D. Krasnikov

11.45–12.10

Keynote Talk 3 Prof.Olga Glukhova

Anisotropic electrical conductivity in graphene films with vertically aligned single-walled carbon nanotubes: new advances in mechanisms and applications

12.10–12.35

Keynote Talk 4 Prof. Kari Laasonen

Oxygen evolution reaction on pristine and defective nitrogen-doped carbon nanotubes and graphene

12.35–12.50

Oral Talk 3: Prof. Stefan Shcherbinin

Starfish-like phosphorus carbide nanotubes

12.50–13.05

Oral Talk 4: Prof. Alexander Kvashnin

Computational search for new high-TC superconductors with subsequent synthesis

13.05–13.20

Sponsor talk (Swagelok)

13.20–14.40

Break/lunch time

Session 3: Electrochemistry of novel materials Сhairs: L. Bulusheva/ F. Fedorov

14.40–15.05

Keynote Talk 5 Prof. Keith Stevenson

Enhanced Electrocatalytic Activities by Substitutional Tuning of Nickel-based Ruddlesden-Popper Catalysts for the Oxidation of Urea and Small Alcohols

15.05–15.30

Keynote Talk 6 Prof. Carita Kvarnström

Electrochemical synthesis of copolymers containing porphyrine derivatives and their activity towards CO₂

15.30–15.45

Oral talk 5 Prof. Bernardo Barbiellini

Positronium emission from materials for Li-ion batteries

15.45–16.00

Oral Talk 6 Dr. Stanislav Evlashin

The role of nitrogen and oxygen in the formation capacity of carbon materials

16.00–16.25

Break

Session 3: Electrochemistry of novel materials Chairs: P. Lund / E. Fedorovskaya

16.25–16.50

Keynote Talk 9 Prof. Cristina Flox

Nickel-Nitrogen active sites towards selective High-rate CO2-to-formate electroreduction

16.50–17.15

Keynote Talk 10 Prof. Jari Koskinen

Development of materials for electrochemical bio-sensing

17.15–17.30

Oral Talk 7 Dr. Stanislav Fedotov

Defects in olivine-type cathode materials for Li-ion batteries

17.30–17.45

Oral talk 8 Dr. Muhammad Asghar

Ceramic fuel cell fabrication trend from conventional methods to digital printing

Structure of graphitized films formed on the diamond surface under high-temperature annealing

A.V. Okotrub¹, D.V. Gorodetskii¹, Y.N. Palyanov², A.L. Chuvilin³, L.G. Bulusheva¹

1 – Nikolaev Institute of Inorganic Chemistry, SB RAS, 630090 Novosibirsk, Russia

2 – Sobolev Institute of Geology and Mineralogy SB RAS, 630090 Novosibirsk, Russia

3 – CIC nanoGUNE Consolider, E-20018 San Sebastian, Spain

spectrum@niic.nsc.ru

Diamond crystals with a facet size exceeding the size of the focus of the X-ray beam incident on the sample were synthesized by the HPHT method were heated to a temperature of 850 °C and 1250 °C for 15 minutes. Annealing of samples of single crystals was carried out in a high-vacuum chamber of the Russian-German laboratory at the BESSY II synchrotron source. XPS spectroscopy was used to study the structure of carbon layers on diamond faces of different symmetries and with thin layers of iron and nickel deposited on a diamond. A higher rate of graphitization of the (111) face is shown. From the data of the angular dependence of NEXAFS, the directionality of the sp² carbon layers relative to the diamond surface is determined. The data obtained indicate a catalytic effect of the metal on the process of the formation of graphene structures. Transmission electron microscopy data demonstrate the characteristic size and misorientation of individual graphene layers for different symmetry of diamond faces.

Acknowledgement.This work was supported by the Russian Foundation for Basic Research, grant 19-03-00425.

Prof. Dr. Alexander Okotrub

Alexander Okotrub graduated from the Physics Department of Novosibirsk State University in 1980, specialized in the Chemical Physics. Since 1980, A. Okotrub worked as an intern-researcher at Nikolaev Institute of Inorganic Chemistry SB RAS (NIIC SB RAS) as post-graduate student, junior researcher, research associate, senior researcher, leading researcher and principal researcher. At present he is the head of the Laboratory of Physics Chemistry of Nanomaterials and the head of the Department of the Chemistry of Functional Materials of the NIIC SB RAS. He is professor in physical chemistry and leads the Laboratory of Carbon Nanomaterials at the Novosibirsk State University. In his work, an approach is used that combines methods for synthesizing carbon nanostructures (fullerenes, nanotubes, graphene, nanodiamonds, etc.), methods for their chemical modification and the creation of composite and hybrid structures, as well as methods for studying the structure and physicochemical properties of the produced materials. Considerable attention is paid to X-ray and photoelectron spectroscopy and quantum-chemical calculations for studying the electronic structure and properties of new materials. A. Okotrub published 360 scientific papers. He lectures on "Functional materials" for students of the Novosibirsk State University and "Materials and their properties" for post-graduate students of the NIIC SB RAS.

FC–CVD synthesis large diameter CNTs for transparent conductor applications

Qiang Zhang, Datta Sukanta, Hua Jiang, Esko I. Kauppinen

Department of Applied Physics, Aalto University School of Science, PO Box 15100, FI-00076 Aalto, Espoo, FINLAND

esko.kauppinen@aalto.fi

Many efforts have been devoted to increasing the conductivity of CNT TCFs made with the floating catalyst chemical vapor deposition (FC–CVD). However, intrinsic nanotube collisions in the aerosol process of FC–CVD lead to a tread-off between yield and performance, because bundling increases when increasing the yield i.e. production rate, with the bundling reducing the growth rate as well as increasing sheet resistance at the given film transmittance. Here, we report TCFs of large-diameter CNTs from methane-based FC–CVD overcoming the performance-yield tradeoff. Based on the Fe-C-S system, the double-wall CNTs (DWCNTs) with a mean diameter of 4.15 nm and a mean bundle length of 20 um have been synthesized via FC–CVD and directly deposited to form TCFs. After gold chloride solution doping, the TCFs have an excellent performance of 42 ohm/sq sheet resistance at 90 % transmittance. Unexpectedly, these high-performance DWCNTs films have an ultra-high yield i.e. production rate, being two orders of magnitude higher than that of SWCNT based TCFs with similar performance. Especially, these high-yield DWCNTs films contain ‘small’ bundles with around 50 % of CNTs being individual, which is completely different from other FC–CVD results for SWCNTs produced at much lower yield. Moreover, the large-diameter DWCNTs seem to flatten at the junctions, which may provide a larger contact area between the tubes and accordingly reduce the contact resistance. These unique features of large-diameter CNTs in ‘small’ bundles offer the route to obtain high-performance CNT TCFs with high yield. These results imply a new model with optimization windows for high-performance CNT TCFs with high yields and accordingly at reduced cost, and may accelerate the practical application of CNTs TCFs.

Professor Esko I. Kauppinen, PhD (Physics) is the Vice-Dean responsible for research, innovations and industry relationships at the Aalto University School of Science and Tenured Professor of Physics at the Department of Applied Physics. He has published more than 443 scientific journal papers e.g. in Nature Nanotechnology, NanoLetters, ACS Nano, Angewandte Chemie, Carbon, Energy and Environmental Sciences etc., having Hirsch-index over 52 and over 10 600 citations. He has given more than 120 keynote and invited conference talks and 220 talks at world leading companies and universities. He is considered one of the world leading authors in the area of single walled carbon nanotube synthesis, characterisation and thin film applications as well as in the gas phase synthesis of particles for inhalation drug delivery. He is the founding member of the companies Canatu Oy (http://www.canatu.com) and Teicos Pharma Oy (www.teicospharma.com).

Characterization of the distribution of multilayer carbon nanotubes in polymer composites using cyclic measurements of current-voltage characteristics

S. I. Moseenkov¹, A. V. Zavorin1,2, and V. L. Kuznetsov¹,2

1 Boreskov Institute of Catalysis SB RAS, Lavrentiev ave. 5, 630090 Novosibirsk, Russia

2 Novosibirsk State University, Pirogova str. 2, 630090 Novosibirsk, Russia

kuznet@catalysis.ru

In this paper we suggested a method for evaluating the uniformity of the nanotube distribution in the MWCNT-polymer composites based on sequential measurements of their current-voltage-conductivity (СVС) characteristics in a wide range of applied voltages (E, up to 10³ V/mm). The MWCNTs in the composites form ohmic contacts (direct contacts between the nanotubes) and non-ohmic contacts (nanotubes in the contact are separated by several polymer chains). In our study we investigated composites with polyethylene and poly(methyl methacrylate) matrixes produced using MWCNTs with different aspect ratio (AR, 36 to 3000). In composites with uniform distribution of nanotubes (near the percolation threshold), large number of non-ohmic contacts results in high specific resistivity to 10¹³-10¹⁴ Ω・cm. This makes it difficult to measure the resistance at low E and impairs reproducibility of the results because partial transformation of contacts due to the heat release under electrical current takes place during the measurements already at E = 0.3 V/mm and current density 4・10⁻⁸ A/cm². Furthermore, in the case of a high applied voltage, the decrease in resistance can reach 10⁵ due to the formation of new ohmic contacts between nanotubes. The number of ohmic contacts in the composites also increases when the conductivity and I–V characteristics are measured due to irreversible transformation of non-ohmic contacts into ohmic contacts under the action of electrical thermal breakdown. This effect increases together with the number of non-ohmic contacts in the composite, which was demonstrated for composites modified by MWCNTs with AR values ranging from 36 to 3000. Therefore, the MWCNT percolation threshold largely depends on measurement conditions and on the sample's "history". We demonstrated that cyclic I–V measurements can be used to characterize the nature of the contacts between the nanotubes in polymer composites, in particular, to determine the presence of non-ohmic and ohmic contacts, transformations of the former into the latter, and to control the conductivity of MWCNT based composites using electric fields with a strength higher than 1 V/mm.

The suggested method for activation of isolated contacts between nanotubes can be used for controlled modification of MWCNT based composites for production of functional materials or devices on their basis (e.g. pressure sensors or deformation sensors, etc.) [1,2].

Acknowledgments. The work was carried out within the framework of the RFBR project No. 20-33-70120.

References:

[1] Moseenkov S.I., et al., Journal of Structural Chemistry. 2020. V.61. N4. P. 628–639.

[2] Moseenkov S.I., et al., eXPRESS Polymer Letters. 2019. V.13. N12. P. 1057–1070.

The electric resistivity and piezoresistive response of functional carbon nanocomposites

Hassaan A. Butt, Stepan V. Lomov, Iskander S. Akhatov, Sergey G. Abaimov

Centre for Design, Manufacturing and Materials

Skolkovo Institute of Science and Technology, Moscow, Russia

hassaan.butt@skoltech.ru

Functional nanocomposites are allowing fundamental changes to the way system and material monitoring and testing takes place, both during manufacturing as well as during composite usage lifecycle [1, 2]. One such application of these materials is the replacing of traditional sensors for deformation sensing, allowing the reduction in cost and weight of systems and potential usage has already been highlighted in fields such as the automotive, aerospace, renewable energy and sensor manufacturing sectors [3, 4].

In recent years, nano-carbon particles, in particular, carbon nanotubes and graphene/derivatives, have been under intense scientific scrutiny as additives for composite manufacturing, not only increasing the mechanical properties of composites but allowing the final composites to be electrically conductive and piezoresistive in nature [5, 6].

In this work, industrial masterbatches have been used to manufacture functional nanocomposites and evaluate their feasibility for large scale production of strain sensing thermoplastic nanocomposites. Masterbatches are high weight/volume fraction compounds premixed with nanoadditives in a selected matrix and provide a safe medium for implementing nanomaterials on an industrial scale. From a safety, production line modification and financial standpoint, masterbatches are the most feasible implementation medium for large scale production. However, very few publications deal masterbatch-based nanocomposites and of those available, even fewer deal with piezoresistivity or self-diagnostics.

Six types of carbon nanoparticle masterbatches were employed during this study, each type containing either single-wall carbon nanotubes (SWCNT), multi-wall carbon nanotubes (02 types, MWCNT), graphene (G), reduced graphene oxide (RGO) or nitrogen doped graphene (NDG). These particles were added to an epoxy matrix at three weight percentages of interest, 0.5 %, 1.0 % and 2 %. The electrical and piezoresistive properties of the formulated nanocomposites were studied, with higher weight fractions yielding higher electrical conductivities whereas the same yielded lower piezoresistive response. Carbon nanotube (CNT) based nanocomposites outperformed graphene/derivative nanocomposites in terms of electrical conductance, showing resistivities between 2 – 10⁶ Ohm∙cm as compared to G/RGO/NDG samples, with values between 10¹¹-10¹² Ohm∙cm. CNT based nanocomposites showed strain based gauge factors between ~2–7, while graphene/derivative nanocomposites showed extremely high resistivities infeasible for piezoresistive monitoring at the studied weight percentages. A clear relationship between the attained electrical conductance of CNT nanocomposites and their strain sensing ability (gauge factor) has also been established, with the dependency following a semi-logarithmic system; GF=A*log(R0)+B.

References

1. Lee, J. and B.L. Wardle. Nanoengineered In Situ Cure Status Monitoring Technique Based on Carbon Nanotube Network. in AIAA Scitech 2019 Forum. 2019. San Diego, California.

2. Cao X., et al., Strain sensing behaviors of epoxy nanocomposites with carbon nanotubes under cyclic deformation. Polymer, 2017. 112: p. 1–9.

3. Kumar A., K. Sharma, and A.R. Dixit, Carbon nanotube- and graphene-reinforced multiphase polymeric composites: review on their properties and applications. Journal of Materials Science, 2019. 55(7): p. 2682–2724.

4. Camilli L. and Passacantando M., Advances on sensors based on carbon nanotubes. Chemosensors, 2018. 6(4): p. 62–80.

5. Atif R., I. Shyha, and F. Inam, Mechanical, thermal, and electrical properties of graphene-epoxy nanocomposites-A Review. Polymers, 2016. 8(8): p. 281–317.

6. Caradonna A., et al., Electrical and thermal conductivity of epoxy-carbon filler composites processed by calendaring. Materials (Basel), 2019. 12(9): p. 1–17.

Anisotropic electrical conductivity in graphene films with vertically aligned single-walled carbon nanotubes: new advances in mechanisms and applications

Glukhova O.E.1,2, Slepchenkov M.M. ¹

1 – Saratov State University, Saratov, Russia

2 – I.M. Sechenov First Moscow State Medical University, Moscow, Russia

glukhovaoe@info.sgu.ru

In this paper, we suggest an idea of a new approach to control the electrical conductivity and its anisotropy in graphene-nanotube films with vertically oriented single-walled carbon nanotubes (SWCNTs) seamlessly connected to graphene. The basis of this approach is the phenomenon of aromaticity occurred in the hexagons of armchair-type SWCNTs at a certain nanotube length, which induces the oscillations of electronic characteristics with increasing the SWCNT length [1]. The proposed idea was tested on the example of two graphene nanomesh (GNM) atomistic models with nanoholes for SWCNTs with the chirality (6,6) and (9,9) in the case of sequentially increasing the SWCNT length. These types of SWCNTs were revealed using original approach called “virtual growing”, which shown that among the armchair SWCNTs with a diameter of 0.6–1.2 nm, the energetically favorable SWCNT- graphene junction will be formed with the SWCNTs (6,6) and (9,9). The calculations of geometric parameters of graphene-nanotube atomistic models were obtained using the self-consistent charge density functional tight-binding (SCC-DFTB) method [2]. The calculations of the electron transmission function T(E) and electrical conductivity G were carried out at 300 K using the Landauer-Buttiker formalism [3]. It was found that the nanoholes in monolayer graphene form conducting pathways in one direction, inducing anisotropy of the conducting properties. The anisotropy of the G value reaches 5 times. The formation of SWCNTs in the nanoholes does not remove anisotropy, amplifying it up to 7 times. The value of electrical conductivity G is strongly influenced by the length of the formed nanotube. It was found that a sharp increase in the value of G occurs at a certain length of 0.615 nm, 0.984 nm, 1.353 nm, and so on with in steps of 0.369 nm. These values of the SWCNT length were determined by the number of atomic layers in the SWCNT framework that is a multiple of three. Especially noticeable jumps in electrical conductivity occur for the armchair direction of electron transport. Thus, by adjusting the SWCNT length, it is possible to enhance or weaken the anisotropy of the conductive properties of graphene-nanotube films.

Acknowledgement. This work was supported by the Ministry of Science and Higher Education of the Russian Federation, grant FSRR-2020-0004.

References:

[1] F. Buonocore, F. Trani, D. Ninno, A. Di Matteo, G. Cantele, G. Iadonisi, Nanotechnology, 19, 025711 (2008).

[2] M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, G. Seifert, Phys. Rev. B 58, 7260 (1998).

[3] S. Datta, Quantum Transport: Atom to Transistor. 2nd ed. Cambridge: Cambridge University Press; 2005

O.E. Glukhova received Ph.D. in Vacuum and Plasma Electronics (1997) and Dr. Sc. in Solid State Electronics and Nanoelectronics (2009) from the Saratov State University, Russia. She is a head of Department of Radiotechnique and electrodynamics at Saratov State University and leads the Division of Mathematical modeling in Educational and scientific institution of nanostructures and biosystems at Saratov State University. Her main fields of investigation are: nanoelectronics, molecular modeling of biomaterials and nanostructures, molecular electronics, mechanics of nanostructures, quantum chemistry and molecular dynamics, carbon nanostructures (fullerenes, nanotubes, graphene, graphane). She has published more 200 peer-reviewed journal papers and five monographs.

Oxygen evolution reaction on pristine and defective nitrogen-doped carbon nanotubes and graphene

Murdachaew G.¹, and Laasonen K.¹

1) Aalto University, Department of Chemistry and Materials Science, Finland

kari.laasonen@aalto.fi

Hydrogen obtained by electrochemical water splitting on a suitable catalyst has raised a lot of interest. The ideal catalyst should be efficient, stable under operating conditions, and composed of earth-abundant elements. Density functional theory simulations within a simple thermodynamic model of the more difficult half-reaction, the anodic oxygen evolution reaction (OER), with a single-walled carbon nanotube as a catalyst, showed that the presence of < 1 % nitrogen reduces the required OER overpotential significantly. We performed an extensive exploration of systems and active sites with various nitrogen functionalities [1] (graphitic, pyridinic, or pyrrolic) obtained by introducing nitrogen and simple lattice defects (atomic substitutions, vacancies, or Stone-Wales rotations). The lowest predicted overpotentials were about 0.4 V, close to what has been measured experimentally for the best-performing nitrogen-doped nanocarbon catalysts. The lowest predicted overpotential of 0.39 V was obtained for a model system with a Stone-Wales defect in combination with pyrrolic nitrogen doping. The most OER-active sites/systems were carbon atoms in the vicinity of Stone-Wales pyrrolic nitrogen, followed by graphitic nitrogen. For the majority of the nanotube-based systems, the third step of the four-step OER mechanism, the formation of attached OOH, is the potential-determining step of the reaction. The nanotube radius and chirality effects were examined by considering OER in the limit of large radius by studying graphene as a model system. They exhibited trends similar to those of the nanotube-based systems but often with reduced reactivity due to weaker attachment of the OER intermediate molecules.

References:

[1] G. Murdachaew and K. Laasonen J. Phys. Chem. C, 2018, 122, 25882, https://doi.org/10.1021/acs.jpcc.8b08519

Kari Laasonen is a professor of physical chemistry in Aalto University (from 2010). He did his M.Sc. in University of Helsinki 1988, PhD. in 1991 in TKK (physics). Before Aalto he worked in EPFL (Lausanne), IBM Research Laboratory (Zurich), University of Pennsylvania (Philadelphia) and University of Oulu. He has specialized to computational chemistry and especially on modelling surfaces and electrochemical reactions. He has also long expertise of modelling reaction in solutions. He has published more 150 papers and these papers have been cited more than 10.000 times.

Starfish-like phosphorus carbide nanotubes

Kistanov A. A.¹, Shcherbinin S. A.², Huttula M.¹, Cao W.¹

1 – Nano and Molecular Systems Research Unit, University of Oulu, Oulu, Finland

2 – Southern Federal University, Rostov-on-Don, Russia

stefanshcherbinin@gmail.com

Recently several allotropes of a novel two-dimensional material, phosphorus carbide (PC), have been predicted theoretically and some of them have already been successfully fabricated [1]. For one of these PC allotropes, α-PC, the possibility of its rolling to a PC nanotube (PCNT) at room temperature under compressive strain has been found [2]. These PCNTs of different sizes exhibit high thermal stability and possess well tunable band gap. In this work, PCNT obtained by the rippling of β₀-PC and β₁-PC monolayers along their armchair (APCNT) and zigzag (ZPCNT) directions are investigated in the framework of density functional theory.

It has been found that most of created β-PCNTs possess starfish-like structure (see Figure 1a). The dynamical stability of these β-PCNTs has been verified using ab initio molecular dynamics calculations conducted at 300 K. It is also found that β-PCNTs of the smallest/biggest size consist of 12/44 atoms. According to electronic band structure calculations, β-PCNTs can be semiconductors, semimetals or metals depending on their size and form (see Figure 1b). Therefore, due to their extraordinary form and highly tunable band structure, β-PCNTs may find the application in straintronic, optical and photovoltaic devices.

Figure 1. (a) Atomic structure and (b) band gap size as a function of size of β₀– and β₁-APCNT and β₀– and β₁-ZPCNT.

Acknowledgement.A.A.K. M.H. and W.C. acknowledges the financial support by the Academy of Finland (grant No. 311934). S.A.Sh. acknowledges the financial support by the Ministry of Education and Science of the Russian Federation (state task in the field of scientific activity, Southern Federal University), theme N BAS0110/20-3-08IF.

References:

[1] X. Huang, Y. Cai, X. Feng, W. C. Tan, D. Md. N. Hasan, L. Chen, N. Chen, L. Wang, L. Huang, T. J. Duffin, C. A. Nijhuis, Y. W. Zhang, C. Lee and K. W. Ang, ACS Photonics, 5(8), 3116–3123 (2018)

[2] S. A. Shcherbinin, K. Zhou, S. V. Dmitriev, E. A. Korznikova, A. R. Davletshin and A. A. Kistanov, J. Phys. Chem. C, 124(18), 10235-10243 (2020)

Computational search for new high-TC superconductors with subsequent synthesis

A.G. Kvashnin¹, I.A. Kruglov2,3, D.V. Semenok¹, A.R. Oganov¹,

1 – Skolkovo Institute of Science and Technology, Moscow, Russia

2 – Moscow Institute of Physics and Technology, Dolgoprudny, Russia

3 – Dukhov Research Institute of Automatics (VNIIA), Moscow, Russia

A.Kvashnin@skoltech.ru

Hydrogen-rich hydrides attract great attention due to recent theoretical [1] and then experimental discovery of record high-temperature superconductivity in H₃S (TC = 203 K at 155 GPa [2]).

Here we perform a systematic evolutionary search for new phases in the Fe-H [3], Th-H [4], U-H [5] and other numerous systems under pressure [6] in order to predict new materials which are unique high-temperature superconductors.

We predict new hydride phases at various pressures using the variable-composition search as implemented in evolutionary algorithm USPEX [7–9]. Among the Fe-H system two potentially high-TC FeH₅ and FeH₆ phases in the pressure range from 150 to 300 GPa were predicted and were found to be superconducting within Bardeen-Cooper-Schrieffer theory, with TC values of up to 46 K. Several new thorium hydrides were predicted to be stable under pressure using evolutionary algorithm USPEX, including ThH₃, Th₃H₁₀, ThH₄, ThH₆, ThH₇ and ThH₁₀. Fcc-ThH₁₀ was found to be the highest-temperature superconductor with TC in the range 221–305 K at 100 GPa. Actinide hydrides show, i.e. AcH₁₆ was predicted to be stable at 110 GPa with TC of 241 K.

To continue this theoretical study, we performed an experimental synthesis of Th-H phases at high-pressures including ThH₁₀. Obteined results can be found in Ref. [10].

Acknowledgement.This work was supported by RFBR foundation № 19-03-00100 and facie foundation, grant UMNIK № 13408GU/2018.

References:

[1] D. Duan et al., Sci. Rep. 4, 6968 (2018)

[2] A.P. Drozdov et al. Nature. 525, 73–76 (2015)

[3] A.G. Kvashnin at al. J. Phys. Chem. C, 122 4731–4736 (2018)

[4] A.G. Kvashnin et al. ACS Applied Materials & Interfaces 10, 43809-43816 (2018)

[5] I.A. Kruglov et al. Sci. Adv. 4, eaat9776. (2018)

[6] D.V. Semenok et al. J. Phys. Chem. Lett. 8, 1920–1926 (2018)

[7] A.O. Lyakhov et al. Comp. Phys. Comm. 184, 1172–1182 (2013)

[8] A.R. Oganov et al. J. Chem. Phys. 124, 244704 (2006)

[9] A.R. Oganov et al. Acc. Chem. Res. 44 227–237 (2011)

[10] D.V. Semenok et al. Mat. Today., 33, 36–44 (2020)

Enhanced Electrocatalytic Activities by Substitutional Tuning of Nickel-based Ruddlesden-Popper Catalysts for the Oxidation of Urea and Small Alcohols

Stevenson, K. J.¹

1 – Skolkovo Institute of Science and Technology, Moscow, Russia

k.stevenson@skoltech.ru

The electrooxidation of urea continues to attract considerable interest as an alternative to the oxygen evolution reaction (OER) as the anodic reaction in the electrochemical generation of hydrogen due to the lower potential required to drive the reaction and the abundance of urea available in waste streams. In this talk the effect of Sr substitution in a series of La2-xSrxNiO4+δRuddlesden-Popper catalysts on the electrooxidations of urea, methanol, and ethanol are presented. We demonstrate that activities toward the urea oxidation reaction increase with increasing Ni oxidation state. The 75 % Sr-substituted La0.5Sr1.5NiO4+δ catalyst exhibits a mass activity of 588 mA and 7.85 A for the electrooxidation of urea in 1 M KOH containing 0.33 M urea, demonstrating the potential applications of Ni-based Ruddlesden-Popper materials for direct urea fuel cells and low-cost hydrogen production.[1] Additionally, we find the same correlations between Ni oxidation state and activities for the electrooxidations of methanol and ethanol, as well as identify processes that result in catalyst deactivation for all three oxidations. This demonstration of how systematically increasing Ni – O bond covalency by raising the formal oxidation state of Ni above +3 serves to increase catalyst activity for these reactions acts as a governing principle for the rational design of catalysts for the electrooxidation of urea and other small molecules going forward [2]

References:

[1] Forslund, R. P.; Alexander, C. T.; Abakumov, A. M.; Johnston, K. P.; Stevenson, K. J. “Enhanced Electrocatalytic Activities of Nickel-based Ruddlesden-Popper Catalysts for the Oxidation of Urea and Small Alcohols By Active Site Variation,” ACS Catal. 2019,9(3), 2664–2673.

[2] Forslund, R. P.; Hardin, W. G.; Rong, X; Abakumov, A. M.; Filimonov, D.; Alexander, C. T.; Mefford, J. T.; Iyer, H.; Kolpak, A. M.; Johnston, K. P; Stevenson, K. J. “Exceptional Electrocatalytic Oxygen Evolution Via Tunable Charge Transfer Interactions in La0.5Sr1.5Ni1-xFexO₄₊δ Ruddlesden-Popper Oxides,” Nature Comm. 2018,9(1)3150.

Professor Stevenson is Full Professor and Provost at the Skolkovo Institute for Science and Technology in Moscow, Russia. His interests are aimed at elucidating and controlling chemistry at interfaces vital to many energy storage and energy conversion technologies. He has published over 280 papers, six patents, and six book chapters. He is the founding director of Skoltech’s Center for Energy Science and Technology. In 2019, Skoltech became the youngest university in the world and only university in the Russian Federation to be ranked in top 100 Nature Index of Top Young Universities.

Electrochemical synthesis of copolymers containing porphyrine derivatives and their activity towards CO₂

Sachin Kochrekar,1,2 Ajit Kalekar,² Shweta Mehta,3,4 Pia Damlin,² Mikko Salomäki,² Sari Granroth,⁵ Niko Meltola,⁶ Kavita Joshi,3,4Carita Kvarnström²

¹Turku University Graduate School (UTUGS) Doctoral Programme in Physical and Chemical Sciences, FI-20014 Turku, Finland

²Turku University Centre for Materials and Surfaces (MatSurf), Department of Chemistry, University of Turku, Vatselankatu 2, FI-20014 Turku, Finland.

³Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008 India.

⁴Academy of Scientific and Innovative Research (AcSIR), Ghaziabad-200112, UP, India.

⁵Laboratory of Materials Science, University of Turku, FI-20014, Turku, Finland.

⁶ArcDia International Oy Ltd, Lemminkäisenkatu 32, FI-20521-Turku, Finland.

carkva@utu.fi

This study reports the electropolymerization of novel keto functionalized octaethyl metal porphyrins (Zn+2 and Ni⁺²) in presence of 4,4 bipyridine (4,4´ BPy) as bridging nucleophile on FTO surface. The polymer films were characterized by electrochemical, spectroscopic (UV–Vis, XPS, FT-IR and Raman spectroscopy) and microscopic (AFM and SEM) techniques. The absorption and electronic spectra establish the binding of monomer units in the polymer film, retaining most of the spectroscopic properties of the monomer with slight shift and peak broadening. The surface morphology reveals heterogeneous polymerization. Through computational studies, we aim to get insight into the effect of metal center (Zn+2 and Ni⁺²) and presence of the keto group on the porphyrin unit. The first 4,4´ BPy prefers meso position next to β-keto group in ZnOEPK whereas it prefers opposite meso position in NiOEPK further leading to linear and branched orientation with the introduction of second 4,4´ BPy, respectively. The interaction between the polymer films in the absence and presence of CO₂ suggests a similar mechanism for both the polymers. The role of the 4,4´ BPy in the polymer unit in association with the activity with CO₂ is emphasized.

Acknowledgement. The authors acknowledge the Magnus Ehrnrooth foundation and Business Finland for financial support.

Carita Kvarnström

Professor of Materials Chemistry

Department of Chemistry

University of Turku

Finland

1996 PhD, Åbo Akademi University, Åbo-Turku Finland

1996–2008 Assistant and Associate Professor, Åbo Akademi University, Åbo-Turku Finland

2009- Full Professor in Materials Chemistry University of Turku, Finland

2010–2014 Director for Turku University Centre for Materials and Surfaces

2017–2016 Head of Laboratory of Materials and Chemical Analysis

2017–2019 Head of Department

Honors or Awards

1996 The Alftan prize for meritorious thesis published awarded by The Finnish Chemists Society

1996 The Elvings prize for the best thesis published at the Åbo Akademi University

1997 Representative for Finland at Scientia Europea 2. Organized by Académie des Sciences (French Academy of Sciences) France.

2006 The Pehr Brahe prize for meritorious research work awarded by the Foundation of Åbo Akademi University.

2020 Member of Finnish Academy of Science and Letters

Research Interests

Conjugated polymers, composite materials, graphene and graphene oxide, ionic liquids, CO₂ conversion, in situ spectroelectrochemistry, electrochemistry

Publications; 137 peer reviewed international scientific journals, 3 patent applications

Positronium emission from materials for Li-ion batteries

Bernardo Barbiellini1,2*, Jan Kuriplach³

¹School of Engineering Science, LUT university, Lappeenranta 53851, Finland

²Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA

³Department of Low Temperature Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, CZ-180 00 Prague, Czech Republic

bernardo.barbiellini@lut.fi

A positron and an electron annihilate into gamma-ray photons but before this annihilation, the positron and an electron can bind together to form a positronium (Ps). Mono-energetic positron beams can be used to bombard materials and to probe their atomistic properties. In particular, the implanted positron can diffuse back to the surface of a solid and be emitted as Ps with a range of kinetic energies that provides key information regarding the energy levels of the electrons in the material. These energies can be measured by time of flight (TOF) experiments, but the Ps lifetime before annihilation has been too short for precise measurements. Recently, Jones et al. [1], by exciting the emitted Ps with a laser to greatly increase its lifetime, obtained TOF measurements with an ultimate precision of the order of 5 meV that will allow materials simulations in systems pertinent for Li-ion batteries cathodes [2,3].

References:

[1] A. C. L. Jones, H. J. Rutbeck-Goldman, T. H. Hisakado, A. M. Piñeiro, H. W. K. Tom, A. P. Mills, Jr. B. Barbiellini, J. Kuriplach, Phys. Rev. Lett. 117, 216402 (2016)

[2] B. Barbiellini, J. Kuriplach, Journal of Physics: Conf. Series 791, 012016 (2017)

[3] J. Kuriplach, A. Pulkkinen, B. Barbiellini, Condensed Matter 4, 80 (2019)

The role of nitrogen and oxygen in the formation capacity of carbon materials

Evlashin S.A.1,*, Fedorov F.S.¹, Dyakonov P.V. 1,2, Maksimov Yu.M.², Pilevsky A.A.², Maslakov K.I.², Akhatov I.Sh.¹

1 – Skolkovo Institute of Science and Technology, Moscow, Russia

2 – Lomonosov Moscow State University, Moscow, Russia

s.evlashin@skoltech.ru

Carbon materials are attracting increasing attention as a material for supercapcitor fabrication due to availability and high specific surface area. However, the initial capacitance of raw carbon is quite low, so the N and O heteroatoms are introduced in order to increase their specific capacitance. Despite the vast amount of studies on carbon materials, a lot of grey areas in mechanisms that lead to the increase in the specific capacitance remain. We demonstrate an effective method for modification of the surface of Carbon NanoWalls (CNWs) using DC plasma in atmospheres of O₂, N₂, and their mixture. Processing in the plasma leads to the incorporation of ∼4 atom % nitrogen and ∼10 atom % oxygen atoms. Electrochemical measurements reveal that CNWs functionalized with oxygen groups are characterized by higher capacitance. The specific capacitance for samples with oxygen reaches 8.9 F cm⁻³ at a scan rate of 20 mV s⁻¹. In contrast, the nitrogen-doped samples demonstrate a specific capacitance of 4.4 F cm⁻³ at the same scan rate. The mechanism of heteroatom incorporation into the carbon lattice is explained using density functional theory calculations.

Acknowledgement.This work was supported by the Russian Science Foundation, grant 17-19-01787.

References:

[1] S.A. Evlashin, F.S. Fedorov, P.V. Dyakonov, Y.M. Maksimov, A.A. Pilevsky, K.I. Maslakov, Y.O. Kuzminova, Y.A. Mankelevich, E.N. Voronina, S.A. Dagesyan, V.A. Pletneva, A.A. Pavlov, M.A. Tarkhov, I.V. Trofimov, V.L. Zhdanov, N.V. Suetin, I.S. Akhatov, I. S., Role of Nitrogen and Oxygen in Capacitance Formation of Carbon Nanowalls. The Journal of Physical Chemistry Letters, 11(12), (2020).

Nickel-Nitrogen active sites towards selective High-rate CO₂-to-formate electroreduction

Cristina Flox¹, Fatemeh Davodi¹, Davide Pavesi2,3 and Tanja Kallio¹

1 – Department of Chemistry and Materials Science, School of Chemical Engineering, Aalto University, FI-00076, Espoo, Finland

2 – Avantium Chemicals BV, Zekeringstraat 29 1014 BV Amsterdam, The Netherlands

3 – Leiden Institute of Chemistry, Leiden University, PO Box 9502, 2300 RA, Leiden, The Netherlands

cristina.flox@aalto.fi

Electrochemical CO₂ reduction reaction is a key technology for the mitigation of the climate change. However, CO₂ reduction is highly energetic and unfavourable electrochemical reaction, requiring catalyst to achieve economically appealing performance. In this scenario, Nickel-Nitrogen (Ni-N)-active sites within porous carbon are attracting increasing interest as inexpensive and efficient electrocatalyst of CO₂ reduction. In fact, the Ni-N- active sites anchored to the carbon structures have been proposed as excellent solution for the conversion CO₂-to-CO, exceeding selectivity and partial current density values of the commercial electrocatalyst. Herein, the in-situ creation of Ni-N-active sites using Nickel Carbide nanoparticles-wrapped in a graphene shell (Ni₃C@graphene NPs) and Emeraldine as precursors in combination with the thermal treatments is evaluated. As a result, the Ni-N- active sites in combination with Ni₃C@graphene NPs provide a new paradigm, where the formate production is dominated leading a complete deactivation of CO route. Surprisingly, the unprecedent key performance indicators of the CO₂ reduction showed a Faradaic Efficiency up to 90 % at 0.55V vs. RHE at 25ºC. Additionally, the CO₂-to-formate conversion showed a temperature sensitive- dependence, increasing the selectivity (up to 96 %) in the voltage range tested (0.45 to 0.7V vs. RHE), when the electrolysis was performed at 40ºC. The apparent Energy Activation values were calculated, attaining values up to 45 kJ mol⁻¹ at -0.55 V vs. RHE@40ºC, which agrees well with previous reports. Therefore, the creation of Ni-N- active sites in the Ni₃C@graphene NPs can effectively reduce the energy barrier towards the CO₂-to formate conversion, providing new mechanism insight for the CO₂ reduction.

Cristina Flox received her PhD in Electrochemistry applied to flow reactors from Universitat de Barcelona in 2008, followed by postdoctoral fellowships in LEITAT and Catalonia Institute for Energy Research, Spain (2008–2017). Subsequently, she joined Aalto University in 2017, working on the design of innovative nanomaterials for energy applications. Particularly, she is focused on the development of electrodes for CO₂ reduction and solid-electrolytes for lithium-ion batteries. Additionally, her research interest are fundamental aspects on energy storage systems, especially redox/semi-solid flow batteries, supercapacitors and Na-ion batteries. She published more than 47 refereed articles (h index 23, 2025 citations), 3 book chapters and 1 patent application.

Development of materials for electrochemical bio-sensing

Koskinen J¹., Wester N¹., Etula J¹., Mynttinen E²., Laurila T².

¹Aalto University, School of Chemical Engineering, Espoo, Finland

²Aalto University, School of Electrical Engineering, Espoo, Finland

Jari.Koskinen@aalto.fi

Bio-sensing by applying electrochemical measurements offers several benefits in development of fast and simple devices. They have been investigated for detection of neural transmitters (e.g. dopamine) and recently for detection of drug molecules in blood samples. In this presentation the development of electrode materials made of thin amorphous carbon films and single wall carbon nanotube networks are reported. Layered structures prototype thin film sensors applying perm selective nafion top coatings are also demonstrated. Sensitivity and selectivity for bio-molecules detection in physiologically relevant concentrations has been demonstrated for analytes such as opioids and other analgesics together with most relevant interfering molecules.

Acknowledgement.This work was supported by Business Finland (FEDOC 211637 and FEPOD 2117731 projects), Aalto CHEM Doctoral School and Orion Research Foundation Sr for funding. The authors acknowledge the provision of facilities by Aalto University OtaNano−Micronova Nanofabrication Center and Aalto University Raw materials Infrastructure.

Prof. Jari Koskinen is professor of Materials Science at Aalto University, School Chemical Engineering. He has an experience of over 35 years in the field of surface engineering and in particular on development of carbon nanomaterials and coatings. He has over 180 international publications of the topic. He is leading a research group: “Physical properties surfaces and interfaces”. The main impact of his research in material science are in the field of tribology and currently in electrochemical bio-sensing. Currently he is head of the Department of Chemistry and Materials Science. His H-index is 28.

Defects in olivine-type cathode materials for Li-ion batteries

Trussov I. A.¹, Nazarov E. E.¹, Aksyonov D. A.¹, Fedotov S. S.¹

1 – Skolkovo Institute of Science and Technology, Moscow, Russia

s.fedotov@skoltech.ru

LiFePO₄ is a commercialized cathode material ensuring wide applications of Li-ion battery technology for stationary energy storage and renewable energy sources. Regardless of the obvious simplicity of its crystal structure and chemical composition, LiFePO₄ holds astonishing defects chemistry arising from the rearrangement of cations and vacancies within tetrahedral and octahedral sites, variations in their occupancies and iron oxidation state. It was demonstrated that so-called “Li-rich” phases might form with the Li excess being located at the Fe sites reaching up to 10 %. At the same time the polyanion sublattice was rarely considered defective. It was taken for granted that the PO₄ group is highly durable, with no defects being possible at the P site.

In this talk, we will concentrate upon various old and new defect peculiarities in LiFePO₄ and its Li-rich counterpart studied by combined X-ray and neutron diffraction methods coupled with high-throughput DFT and MD calculations. The recently discovered cations arrangements and off-stoichiometry in LiFePO₄ due to a partial replacement of Fe with Li atoms or PO₄ with hydroxyl groups for hydrothermally prepared samples at different synthesis conditions will be discussed. Such off-stoichiometries can reach over 10 % yielding Li1+xFe1-xPO₄ (x ≤ 0.1) and Li1-xFe1+x(PO₄)1-y(OH)4y (x ≤ 0.05, y ≤ 0.1) solid solutions respectively. Both Li and OH-substitutions trigger essential changes in the crystal structure and properties, increasing the migration barriers for Li ions and affect the electrochemical performance. We demonstrated that the off-stoichiometry significantly depends on the precursors and reducing agent concentrations and the order of mixing thereof, rendering them critical parameters that control the defects formation of the hydrothermally synthesized LiFePO₄-based cathode materials.

More data on the crystal structure and properties of Li-rich LiFePO₄ and OH-substituted LiFePO₄ as well as the interrelation between “new” and “old” defects in synthetic phosphates and natural olivine-type minerals will be presented and analyzed.

Acknowledgement.This work was supported by the Russian Foundation for Basic Research, grant 18-29-12097.

Ceramic fuel cell fabrication trend from conventional methods to digital printing

Muhammad Imran Asghar1,2, Peter D. Lund¹

New Energy Technologies Group, Department of Applied Physics, Aalto University School of Science, P. O. Box 15100, FI-00076 Aalto, Espoo, Finland.

Faculty of Physics and Electronic Science, Hubei University, Wuhan, Hubei, 430062, China.

imran.asghar@aalto.fi

Ceramic fuel cell, a.k.a. solid oxide fuel cell, has been emerging as a clean energy technology [1–3]. Researchers of the fuel cell community have been reporting promising electrode and electrolyte materials for the fuel cell since many decades. Many researchers reported fabrication of their cells using power-press methods [4,5]. Although this method is good for the small-scale research studies, this method is not suitable for large-scale upscaling of the technology. The current state-of-the-art ceramic fuel cells are manufactured using tape-casting and screen-printing techniques. Other techniques such as pulse laser deposition, spraying techniques, atomic layer deposition, physical and chemical vapor deposition methods, have been reported as well. Recently, the fabrication of ceramic fuel cell fabrication have been reported using ink-jet and 3D printing techniques. These low-cost printing techniques could solve many issues faced by the promising fuel cell technology. In this study, an overview on the trend of the ceramic fuel cell fabrication and their effects on the cell performance and stability will be presented. The key challenges related to the conventional and 3D fabrication will be highlighted in the work.

Figure 1: up) Traditional 3-layer ceramic nanocomposite fuel cell; down) so called “single-layer” ceramic fuel cell.

Acknowledgement.This work is supported by Academy of Finland (Grant No. 13329016). Dr. Asghar thanks Academy of Finland (Grant No. 13322738) and the Hubei overseas Talent 100 program for their support.

References

[1] M. I. Asghar, M. Heikkilä and P. D. Lund, Materials Today Energy, 5 (2017) 338.

[2] M. I. Asghar, S. Jouttijärvi and P. D. Lund, International Journal of Hydrogen energy, 43 (2018) 12892.

[3] M. I. Asghar, S. Jouttijärvi and P. D. Lund, International Journal of Hydrogen energy, 43 (2018) 12797.

[4] M. I. Asghar, S. Jouttijärvi, R. Jokiranta, A. Valtavirta and P. D. Lund, Nanoenergy, 53 (2018) 391.

[5] M. I. Asghar, S. Jouttijärvi, R. Jokiranta, E. Hochreiner and P. D. Lund, International Journal of Hydrogen Energy, (2019).

Friday, October 9

Oral Sessions

Day 2, Octorber 9

Session 4: Photonics of functional materials I Chairs: N. Gippius/ D. Kopylova

10.00–10.25

Keynote Talk 9 Prof. Zhipei Sun

Nonlinear Optics with Nanomaterials

10.25–10.50

Keynote Talk 10 Dr. Yury Gladush

Aerosol synthesized carbon nanotube thin films for nonlinear optical applications

10.50–11.05

Oral Talk 9 Dr. Aleksei Emelianov

Individual SWCNT Transistor with Photosensitive Planar Junction Induced by Two-Photon Oxidation

11.05–11.20

Oral Talk 10 Dr. Dmitry Mitin

Strategies to optimize the optoelectronic performance of patterned single-walled carbon nanotube layers

11.20–11.45

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