LYALIN, Andrey

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LYALIN, Andrey
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TAKETSUGU, Tetsuya Group
Principal Investigator
Faculty Members
Postdoctoral Fellows
Research Collaborators
  • KANOU, Naoko

About the Research

Research Theme

Theoretical design of novel functional materials for energy conversion and storage. Nanocatalysis.


Theoretical and computational chemistry; sustainable energy and chemical processes; heterogeneous catalysis (reactions on catalytic surface); nanocatalysis; physical chemistry; electrochemistry; theoretical physics; solid state physics.
Research Outline

I am working in the highly interdisciplinary research fields of theoretical and computational chemistry, physical chemistry and materials science. We cover a broad range of fundamental questions related to energy conversion and storage problems (catalysis and batteries), electrochemistry, nanocatalysis and nanoscience, surface and interface chemistry, theoretical design of novel functional materials, chemical transformations and control for chemical processes by nanomaterials and atomic clusters. My goal is to develop a quantitative description of materials, to identify factors controlling their properties, and to use this knowledge for a rational design of innovative materials via balanced combination of theory, computations and experiment.

An equally intriguing area of research is nanocatalysis. It focuses on the study of the catalytic properties of atomic clusters and nanoparticles – an embryonic form of matter that is intermediate between atoms and their bulk counterpart. Physical and chemical properties of nanoparticles depend on their size, structure, and dimensionality and hence can be controlled by these factors. This fact gives unique opportunity for an atom-by-atom design of nanomaterials with tailored properties. We focus on theoretical elucidation of various mechanisms affecting physical and chemical properties of materials at a nanoscale.

For more details on my research history, please refer to my CV.

Representative Research Achievements (publications etc.)

  • Single-Phase Borophene on Ir(111): Formation, Structure, and Decoupling from the Support, NA. Vinogradov, A. Lyalin, T. Taketsugu, AS. Vinogradov, A. Preobrajenski, ACS Nano 13, 12, 14511-14518 (2019).
    DOI: 10.1021/acsnano.9b08296
  • Quantum-to-Classical Transition of Proton Transfer in Potential-Induced Dioxygen Reduction, K. Sakaushi, A. Lyalin, T. Taketsugu, K. Uosaki, Phys. Rev. Lett. 121, 236001 (2018).
    DOI:  10.1103/PhysRevLett.121.236001
  • Microscopic Electrode Processes in the Four-Electron Oxygen Reduction on Highly-Active Carbon-based Electrocatalysts, K. Sakaushi, M. Eckardt, A. Lyalin, T. Taketsugu, R. J. Behm, and K. Uosaki, ACS Catal. 8, 8162-8176 (2018).
    DOI: 10.1021/acscatal.8b01953
  • Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study, A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, T. Taketsugu, J. Phys. Chem. C 122, 11096–11108 (2018).
    DOI: 10.1021/acs.jpcc.8b00489
  • Synthesis of armchair graphene nanoribbons from the 10,10’-dibromo-9,9’-bianthracene molecules on Ag(111): the role of organometallic intermediates, K. A. Simonov, A. V. Generalov, A. S. Vinogradov, G. I. Svirskiy, A. A. Cafolla, C. McGuinness, T. Taketsugu, A. Lyalin, N. Mårtensson, and A. B. Preobrajenski, Sci. Rep. 8, 3506 (2018).
    DOI: 10.1038/s41598-018-21704-3
  • Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework/Metal Heterojunction for Efficient Multi-Electron Transfer Processes with Controlled Kinetics, K. Sakaushi, A. Lyalin, S. Tominaka, T. Taketsugu, and K. Uosaki, ACS Nano 11, 1770–1779 (2017).
    DOI: 10.1021/acsnano.6b07711
  • Atomically Thin Hexagonal Boron Nitride Nanofilm for Cu Protection: The Importance of Film Perfection, M. H. Khan, S. S. Jamali, A. Lyalin, P. J. Molino, L. Jiang, H. K. Liu, T. Taketsugu, and Z. Huang, Adv. Mater. 29, 1603937 (2017). (Highlighted by Nature, 540, 11, 2016)
    DOI: 10.1002/adma.201603937
  • Highly Efficient Electrochemical Hydrogen Evolution Reaction at Insulating Boron Nitride Nanosheet on Inert Gold Substrate, K. Uosaki, G. Elumalai, H. C. Dinh, A. Lyalin, T. Taketsugu, and H. Noguchi, Sci. Rep. 6, 32217 (2016).
    DOI: 10.1038/srep32217
  • When Inert Becomes Active: A Fascinating Route for Catalyst Design, A. Lyalin, M. Gao, and T. Taketsugu, Chem. Rec. 16, 2324–2337 (2016).
    DOI: 10.1002/tcr.201600035
  • Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction: theoretical suggestion and experimental proof, K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, and T. Taketsugu, J. Am. Chem. Soc.(Communication) 136, 6542−6545 (2014).
    DOI: 10.1021/ja500393g

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