Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …

The splitting of water through electrocatalysis offers a sustainable method for the production
of hydrogen. In alkaline electrolytes, the lack of protons forces water dissociation to occur …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

Materials databases generated by high-throughput computational screening, typically using
density functional theory (DFT), have become valuable resources for discovering new …

Abstract Machine learning (ML) is emerging as a powerful tool for identifying quantitative
structure–activity relationships to accelerate electrocatalyst design by learning from historic …

We postulate generalized principles for determining catalytic descriptors like the adsorption
energy of CO*, across interfacial active sites of gold catalysts having varying coordination …

The sulfur redox kinetics critically matters to superior lithium–sulfur (Li–S) batteries, for which
single atom catalysts (SACs) take effect on promoting Li2S redox process and mitigating the …

Utilizing the nanoparticles (NPs) to improve the oxygen reduction reaction (ORR)
performance of Fe single atoms (SAs) is conducive, but it is far from further application due …

The chemisorption energy is an integral aspect of surface chemistry, central to numerous
fields such as catalysis, corrosion, and nanotechnology. Electronic-structure-based methods …

As one of the potential catalysts, disordered solid solution alloys can offer a wealth of
catalytic sites. However, accurately evaluating their activity localization structure and overall …