Ab initio simulations of water/metal interfaces
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Revealing the role of interfacial water and key intermediates at ruthenium surfaces in the alkaline hydrogen evolution reaction
Ruthenium exhibits comparable or even better alkaline hydrogen evolution reaction activity
than platinum, however, the mechanistic aspects are yet to be settled, which are elucidated …
than platinum, however, the mechanistic aspects are yet to be settled, which are elucidated …
Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …
enable a sustainable future. However, its complexity makes it challenging to accurately and …
Advancing the electrochemistry of gas‐involved reactions through theoretical calculations and simulations from microscopic to macroscopic
Nowadays, gas‐involved electrochemical reactions, such as carbon dioxide reduction
reaction (CO2RR), nitrogen reduction reaction (NRR), and hydrogen evolution reaction …
reaction (CO2RR), nitrogen reduction reaction (NRR), and hydrogen evolution reaction …
Electric double layer effects in electrocatalysis: Insights from ab initio simulation and hierarchical continuum modeling
Structures of the electric double layer (EDL) at electrocatalytic interfaces, which are
modulated by the material properties, the electrolyte characteristics (eg, the pH, the types …
modulated by the material properties, the electrolyte characteristics (eg, the pH, the types …
First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects
Y Luo, Y Guan, G Liu, Y Wang, J Li… - ACS …, 2024 - ACS Publications
The hydrogen evolution reaction (HER) plays an important role in electrocatalytic water
splitting. Despite the progress on the development of HER catalysts, the dynamic evolution …
splitting. Despite the progress on the development of HER catalysts, the dynamic evolution …
Zooming into the inner Helmholtz plane of Pt (111)–aqueous solution interfaces: chemisorbed water and partially charged ions
J Huang - JACS Au, 2023 - ACS Publications
The double layer on transition metals, ie, platinum, features chemical metal–solvent
interactions and partially charged chemisorbed ions. Chemically adsorbed solvent …
interactions and partially charged chemisorbed ions. Chemically adsorbed solvent …
Dynamics of heterogeneous catalytic processes at operando conditions
The rational design of high-performance catalysts is hindered by the lack of knowledge of
the structures of active sites and the reaction pathways under reaction conditions, which can …
the structures of active sites and the reaction pathways under reaction conditions, which can …
Rhenium-based electrocatalysts for water splitting
AMR Ramírez, S Heidari, A Vergara… - ACS materials …, 2023 - ACS Publications
Due to the contamination and global warming problems, it is necessary to search for
alternative environmentally friendly energy sources. In this area, hydrogen is a promising …
alternative environmentally friendly energy sources. In this area, hydrogen is a promising …