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 …

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 …

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 …

Proton-coupled electron transfer (PCET) reactions on metal oxides require coupling
between proton transfer at the solid–liquid interface and electron transfer involving defects at …

The structure, chemistry, and charge of interfaces between materials and aqueous fluids
play a central role in determining properties and performance of numerous water systems …

Theoretical calculations of interfacial thermodynamics at constant potential enhance
understanding of heterogeneous electrocatalytic reactions. Herein, a strategy is devised for …

Hole states at the surface of hematite (α-Fe2O3) are highly influential in the material's
performance as a photoanode for the oxygen evolution reaction. Zn-doping of hematite is …