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 …

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 …

The systematic improvement of Fe–N–C materials for fuel cell applications has proven
challenging, due in part to an incomplete atomistic understanding of the oxygen reduction …

Graphene turns out to be the pioneering material for setting up boulevard to a new zoo of
recently proposed carbon based novel two dimensional (2D) analogues. It is evident that …

Determining the influence of the solvent on electrochemical reaction energetics is a central
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …

GaP has been shown to be a promising photoelectrocatalyst for selective CO 2 reduction to
methanol. Due to the relevance of the interface structure to important processes such as …

Electronic structure calculations provide a useful complement to experimental
characterization tools in the atomic‐scale design of semiconductor heterojunctions for …

Electrosorption of solvated species at metal electrodes is a most fundamental class of
processes in interfacial electrochemistry. Here, we use its sensitive dependence on the …

Interfacial proton-coupled electron transfer (PCET) reactions are central to the operation of a
wide array of energy conversion technologies, but molecular-level insights into interfacial …

The catalytic performances of the surfaces of two-dimensional (2D) materials are
investigated by means of accurate computational thermodynamics approaches, based on …