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We focus on the theoretical/computational design of novel functional materials for energy and environmental applications. Our research interests cover a broad range of phenomena related to energy conversion (heterogeneous catalysis, electrocatalysis, electron-proton transfer reactions), energy storage (theoretical modeling of the innovative electrode materials for batteries and hydrogen storage), nanocatalysis (rational design of catalytic activity of size-selected nanoparticles), and innovative two-dimensional (2D) materials (borophene, organometallic oligomers, coordination frameworks, etc.). Of particular interest are chemical processes catalyzed by atomic clusters and nanoparticles – an embryonic form of matter that is intermediate between atoms and their bulk counterpart. The physical and chemical properties of nanoparticles depend on their size, structure, and dimensionality and hence can be controlled by these factors. This fact gives the unique opportunity for an atom-by-atom design of nanomaterials with tailored properties. Equally, we focus on the theoretical elucidation of various mechanisms affecting the physical and chemical properties of materials at the 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
March 26, 2025: Paper on enhancing the OER by tuning electrode-electrolyte interface has been accepted in Commun. Chem.
February 26, 2025: Paper on uncertainty on molecular data by scalable variational Gaussian processes has been accepted in SIAM/ASA J. Uncertainty Quantification
January 12, 2025: Paper on theoretical design of nanocatalysts for hydrogen production from ammonia has been published in J. Chem. Phys.
December 10, 2024: Paper on transformation of ultrathin Au films into 2D metallic nanostructures has been published in Nature Commun.
August 7, 2024: Paper on electrocatalytic ammonia oxidation has been published in Adv. Energy Mater.
January 29, 2024: Paper on defect passivation in inverted perovskite solar cells has been published in Nature Commun.
December 7, 2023: Paper on correlated molecular rotations has been published in JACS.
December 4, 2023: Paper on the formation of Cu atom-bridged organometallic oligomers has been published in ACS Nano.
March 14, 2023: Paper on the size dependent electrocatalytic activities of h-BN has been published in J. Chem. Phys. (selected as an Editor's Pick).
November 29, 2022: Our team has won HPC Innovation Excellence Award for outstanding achievements enabled with high performance computing (HPC) for “HPC-driven design of innovative functional materials for catalysis, energy conversion, and storage”.
June 8, 2022: Paper on multielectron-transferring energy storage by π-d conjugated frameworks has been published in Small.
December 6, 2021: Paper on catalytic oxidative dehydrogenation of light alkanes has been published in ChemistrySelect.
September 28, 2021: Paper on structural characterization of nickel−doped aluminum oxide cations has been published in J. Phys. Chem. A
August 24, 2021: Paper on honeycomb boron on Al(111) has been published in ACS Nano
August 17, 2021: Paper on catalytic functionalization of hexagonal boron nitride has been published in J. Phys. Chem. C
April 16, 2021: Paper on electronic structure of [Ni(Salen)] complex has been published in Phys. Chem. Chem. Phys.
February 9, 2021: Paper on heterocyclic ring-opening of nanographene on Au(111) has been published in Angew. Chem. Int. Ed.
January 5, 2021: Paper on catalytic activity of gold clusters for HER has been published in J. Phys. Chem. C
Last updated January 19, 2023
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