LYALIN, Andrey

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LYALIN, Andrey
Specially Appointed Associate Professor
Faculty of Science (from January 1st, 2024)
Related Website

lyalin atmark

TAKETSUGU, Tetsuya Group
Principal Investigator
Faculty Members
Postdoctoral Fellows
Research Collaborators

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

Related Research



  • Defect Passivation in Methylammonium/bromine Free Inverted Perovskite Solar Cells Using Charge-Modulated Molecular Bonding
    D. B. Khadka, Y. Shirai, M. Yanagida, H. Ota, A. Lyalin, T. Taketsugu, K. Miyano, Nat. Commun., 2024, 15, Article number: 882
    DOI: 10.1038/s41467-024-45228-9


  • A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermoresponsive Gearshift in the Crystalline Solid
    M. Jin, R. Kitsu, N. Hammyo, A. Sato-Tomita, M. Mizuno, A. S. Mikherdov, M. Tsitsvero, A. Lyalin, T. Taketsugu, H. Ito, J. Am. Chem. Soc., 2023, 145, 50, 27512-27520
    DOI: 10.1021/jacs.3c08909
  • On-Surface Synthesis of Multiple Cu Atom-Bridged Organometallic Oligomers
    K. W. Sun, K. Sugawara, A. Lyalin, Y. Ishigaki, K. Uosaki, O. Custance, T. Taketsugu, T. Suzuki, S. Kawai, Acs Nano, 2023, 17, 24355-24362
    DOI: 10.1021/acsnano.3c10524
  • Size Dependent Electrocatalytic Activities of h-BN for Oxygen Reduction Reaction to Water
    H. C. Dinh, G. Elumalai, H. Noguchi, A. Lyalin, T. Taketsugu, K. Uosaki, J. Chem. Phys., 2023, 158, 134713
    DOI: 10.1063/5.0142527


  • Superior Multielectron-Transferring Energy Storage by Pi-d Conjugated Frameworks
    D. Xia, K. Sakaushi, A. Lyalin, K. Wada, S. Kumar, M. Amores, H. Maeda, S. Sasaki, T. Taketsugu, H. Nishihara, Small, 2022, 18,
    DOI: 10.1002/smll.202202861
  • Catalytic Oxidative Dehydrogenation of Light Alkanes over Oxygen Functionalized Hexagonal Boron Nitride
    S. Kumar, A. Lyalin, Z. G. Huang, T. Taketsugu, ChemistrySelect, 2022, 7,
    DOI: 10.1002/slct.202103795


  • Structural Characterization of Nickel-Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy
    Y. K. Li, M. C. Babin, S. Debnath, T. Iwasa, S. Kumar, T. Taketsugu, K. R. Asmis, A. Lyalin, D. M. Neumark, J. Phys. Chem. A, 2021, 125, 9527-9535
    DOI: 10.1021/acs.jpca.1c07156
  • Honeycomb Boron on Al(111): From the Concept of Borophene to the Two-Dimensional Boride
    A. B. Preobrajenski, A. Lyalin, T. Taketsugu, N. A. Vinogradov, A. S. Vinogradov, Acs Nano, 2021, 15, 15153-15165
    DOI: 10.1021/acsnano.1c05603
  • Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen
    M. Gao, B. Wang, T. Tsuneda, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 2021, 125, 19219-19228
    DOI: 10.1021/acs.jpcc.1c04661
  • Boron Nitride for Enhanced Oxidative Dehydrogenation of Ethylbenzene
    R. Han, J. Y. Diao, S. Kumar, A. Lyalin, T. Taketsugu, G. Casillas, C. Richardson, F. Liu, C. W. Yoon, H. Y. Liu, X. D. Sun, Z. G. Huang, Journal of Energy Chemistry, 2021, 57, 477-484
    DOI: 10.1016/j.jechem.2020.03.0272095-4956/
  • Electronic Structure of the Ni(Salen) Complex Studied by Core-Level Spectroscopies
    G. I. Svirskiy, A. V. Generalov, N. A. Vinogradov, X. O. Brykalova, A. V. Vereshchagin, O. V. Levin, A. G. Lyalin, A. B. Preobrajenski, A. S. Vinogradov, Phys. Chem. Chem. Phys., 2021, 23, 11015-11027
    DOI: 10.1039/d1cp00511a
  • Heterocyclic Ring-Opening of Nanographene on Au(111)
    K. W. Sun, K. Sugawara, A. Lyalin, Y. Ishigaki, K. Uosaki, T. Taketsugu, T. Suzuki, S. Kawai, Angew. Chem., Int. Ed., 2021, 60, 9427-9432
    DOI: 10.1002/anie.202017137
  • Catalytic Activity of Gold Clusters Supported on the h-BN/Au(111) Surface for the Hydrogen Evolution Reaction
    M. Gao, M. Nakahara, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 2021, 125, 1334-1344
    DOI: 10.1021/acs.jpcc.0c08826


  • Observations and Theories of Quantum Effects in Proton Transfer Electrode Processes
    K. Sakaushi, A. Lyalin, T. Taketsugu, Current Opinion in Electrochemistry, 2020, 19, 96-105
    DOI: 10.1016/j.coelec.2019.11.001


  • CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif
    S. Debnath, XW. Song, MR. Fagiani, ML. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schollkopf, A. Lyalin, DM. Neumark, KR. Asmis, J. Phys. Chem. C, 2019, 123, 8439-8446
    DOI: 10.1021/acs.jpcc.8b10724
  • Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13
    T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, S. Maeda, T. Taketsugu, J. Phys. Chem. A, 2019, 123, 210-217
    DOI: 10.1021/acs.jpca.8b08868
  • Soft X-Ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-Ion Batteries Anode
    A. Lyalin, VG. Kuznetsov, A. Nakayama, IV. Abarenkov, II. Tupitsyn, IE. Gabis, K. Uosaki, T. Taketsugu, J. Electrochem. Soc., 2019, 166, A5362-A5368
    DOI: 10.1149/2.0551903jes
  • 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, 2019, 13, 14511-14518
    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., 2018, 121, 236001
    DOI: 10.1103/PhysRevLett.121.236001