62 citations · 176 across the 7 of their papers we have counts for
7 papers
Directing the Electrode-Electrolyte Interface Towards Active Nickel-Based Electrocatalysts for Oxygen Evolution Reaction
Ben Wang, Tomohiro Fukushima, Hiro Minamimoto +3
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial proc…
Theoretical design of nanocatalysts based on (FeO) clusters for hydrogen production from ammonia
Sapajan Ibragimov, Andrey Lyalin, Sonu Kumar +3
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induce…
Learning inducing points and uncertainty on molecular data by scalable variational Gaussian processes
Mikhail Tsitsvero, Mingoo Jin, Andrey Lyalin
Uncertainty control and scalability to large datasets are the two main issues for the deployment of Gaussian process (GP) models within the autonomous machine learning-based predic…
Lithiation of Silicon Anode based on Soft X-ray Emission Spectroscopy: A Theoretical Study
Andrey Lyalin, Vladimir G. Kuznetsov, Akira Nakayama +5
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrat…
Quantum-to-Classical Transition of Proton-Transfer in Electrocatalytic Oxygen Reduction
Ken Sakaushi, Andrey Lyalin, Tetsuya Taketsugu +1
The four-electron oxygen reduction reaction on Pt catalyst in alkaline solution undergoes proton transfer via tunneling mechanism. The hydrogen/deuterium kinetic isotopic rate cons…
A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface
Andrey Lyalin, Tetsuya Taketsugu
The specific role played by small gold nanoparticles supported on the rutile TiO2(110) surface in the processes of adsorption and dissociation of H2 is discussed. It is demonstrate…
Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters
Andrey Lyalin, Tetsuya Taketsugu
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonst…