Polymer electrolyte membrane water electrolysis (PEMWE) has been regarded as a
promising technology for renewable hydrogen production. However, acidic oxygen evolution …

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 exploration of catalysts for energy conversion lies at the center of sustainable
development. The combination of experimental and computational approaches can provide …

With the rising level of atmospheric CO2 worsening climate change, a promising global
movement toward carbon neutrality is forming. Sustainable CO2 management based on …

Capacitive storage devices allow for fast charge and discharge cycles, making them the
perfect complements to batteries for high power applications. Many materials display …

Advances in machine learning (ML) provide the means to bypass bottlenecks in the
discovery of new electrocatalysts using traditional approaches. In this review, we highlight …

Exploring the production and application of clean energy has always been the core of
sustainable development. As a clean and sustainable technology, electrocatalysis has been …

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

Electrochemical reduction of CO (2) to value-added chemicals and fuels is a promising
strategy to sustain pressing renewable energy demands and to address climate change …