Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

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 …

The origin of the large kinetic pH effect in hydrogen electrocatalysis, that is, the
approximately two orders of magnitude decrease in reaction kinetics when moving from acid …

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Solid/liquid interfaces are ubiquitous in nature and knowledge of their atomic-level structure
is essential in elucidating many phenomena in chemistry, physics, materials science and …

Electrocatalysis, whose reaction venue locates at the catalyst–electrolyte interface, is
controlled by the electron transfer across the electric double layer, envisaging a mechanistic …

The exploration of catalysts for energy conversion lies at the center of sustainable
development. The combination of experimental and computational approaches can provide …

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 …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …