Associate Professor
Institute for Chemical Reaction Design and Discovery (ICReDD)

Department of Chemistry, Hokkaido University

Science 7th bldg, room 503
Kita 10, Nishi 8, Kita-ku,
Sapporo 060-0810, Japan
Phone: +81-(0)11-706-3821
FAX: +81-(0)11-706-3535

E-mail: lyalin@icredd.hokudai.ac.jp

http://wwwchem.sci.hokudai.ac.jp/~qc/en/

Researchgate Profile: link

ORCID ID: orcid.org/0000-0001-6589-0006
Researcher ID: A-2967-2009


Research Interests
Theoretical chemistry; materials science; sustainable energy and chemical processes; heterogeneous catalysis (reactions on catalytic surface); nanocatalysis; physical chemistry; electrochemistry; theoretical physics; solid state physics; electronic structure theory; X-ray spectroscopy; collision and radiation processes; many-body theory; high-performance computing. 

Nanocatalysis is one of the most fascinating fields of the modern physics and chemistry. It focuses on study of the catalytic properties of atomic clusters and nanoparticles – a new 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 nanoscale.




Functionalization of the inert BN nanosheet by the inert Au support for the oxygen reduction reaction. From “ When Inert Becomes Active: A Fascinating Route for Catalyst Design”, A. Lyalin, M. Gao, and T. Taketsugu, Chem. Rec. 16, 2324–2337 (2016).
News

January 9, 2019: Paper on the role of N doping on ORR on nitrided carbon sphere catalysts has been accepted for publication in Electrochim. Acta

January 8, 2019: Paper on Li-K and Si-L2,3 X-ray emission from lithium silicides has been accepted for publication in J. Electrochem. Soc.

December 12, 2018: Paper on combined automated reaction pathway searches and sparse modeling in nanocatalysis has been published in J. Phys. Chem. A

December 12, 2018: Paper on CO2 adsorption on Ti3O6- clusters has been published in J. Phys. Chem. C

November 9, 2018: Paper on quantum-to-classical transition of proton transfer in potential-induced dioxygen reduction has been published in Phys. Rev. Lett.

July 17, 2018: Paper on four-electron oxygen reduction on highly-active carbon-based electrocatalysts has been published in ACS Catal.

May 1, 2018: Paper on X-ray emission spectroscopy of lithiated silicon anodes in lithium-ion batteries has been published in J. Phys. Chem. C

February 22, 2018: Paper on the role of organometallic intermediates in graphene nanoribbons formation has been published in Sci. Rep.

August 2, 2017: Paper on dissociative hydrogen adsorption on Ti2O4ˉ has been published in PCCP

June 21, 2017: Paper on ORR activity of Au clusters supported on h-BN/Au(111) has been published in Electrocatalysis

January 30, 2017: Paper on 2D corrugated porous carbon nitride framework/metal heterojunction for multi-electron transfer processes has been published in ACS Nano

January 26, 2017: Paper on interface effects in hydrogen elimination from isopropanol on alumina supported nickel clusters has been published in J. Phys. Chem. C

January 17, 2017: Paper on isomerization in gold clusters upon O2 adsorption has been published in J. Phys. Chem. C