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 …

Since the seminal works on the application of density functional theory and the
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …

The platinum-catalysed hydrogen evolution reaction (HER) generally shows poorer kinetics
in alkaline electrolyte and represents a key challenge for alkaline water electrolysis. In the …

In the recent years, significant progress has been made toward designing active and
selective catalysts for electrochemical CO2 reduction, with particular interest focused on the …

Electrification is a potential approach to decarbonizing the chemical industry.
Electrochemical processes, when they are powered by renewable electricity, have lower …

A reliable energy storage ecosystem is imperative for a renewable energy future, and
continued research is needed to develop promising rechargeable battery chemistries. To …

The ab initio computational treatment of electrochemical systems requires an appropriate
treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface …

Electrochemical reduction of CO2 has the potential to reduce greenhouse gas emissions
while providing energy storage and producing chemical feedstocks. A mechanistic …

Two-dimensional transition metal carbides and nitrides (MXenes) have made a significant
impact on sustainable energy research in the fields of energy storage and conversion …

MXenes have attracted great attention as next-generation capacitive energy-storage
materials, but the mechanisms underlying their pseudocapacitive behavior are not well …