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 …

Catalysis is essential to modern life and has a huge economic impact. The development of
new catalysts critically depends on synthetic methods that enable the preparation of tailored …

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale
properties from first principles in physics, chemistry and materials science. Continuing …

Energy and environmental concerns demand development of more efficient and selective
electrodes for electrochemical reduction of CO2 to form fuels and chemicals. Since Cu is the …

First-principles calculations combining density-functional theory and continuum solvation
models enable realistic theoretical modeling and design of electrochemical systems. When …

Plastics, which are versatile and widely used materials, are being improperly disposed of in
landfills or water bodies, leading to significant environmental damage. Traditional methods …

Making a measurement over millions of nanoparticles or exposed crystal facets seldom
reports on reactivity of a single nanoparticle or facet, which may depart drastically from …

A combination of density functional theory (DFT) and experiments with atomically size-
selected Pt n clusters deposited on indium-tin oxide (ITO) electrodes was used to examine …

Electrochemical interfaces are grand canonical ensembles of varying electrons. Simulating
them by standard first-principles methods is a challenging task, since the number of …

Theoretical estimation of the activation energy of electrochemical reactions is of critical
importance but remains challenging. In this work, we address the usage of an implicit …