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 …

As a fundamental step of water splitting and a stepping stone toward exploring other
multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is …

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

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 …

Although electrochemical hydrogen evolution and oxidation are arguably the best-
understood reactions in electrocatalysis, the anomalous effect of pH on hydrogen reaction …

To move from fossil-based energy resources to a society based on renewables, electrode
materials free of precious noble metals are required to efficiently catalyze electrochemical …

The knowledge of electrochemical activation energies under applied potential conditions is
a prerequisite for understanding catalytic activity at electrochemical interfaces. Here, we …

Two-dimensional (2D) layered nanomaterial heterostructures, arising from the combination
of 2D materials with other low-dimensional species, feature a large surface area to volume …

Theoretical assessment of potential-dependent activation energies of electrochemical
reactions is of critical importance but remains challenging. In this work, we present two …