Hydrogen production from electrolytic water electrolysis is considered a viable method for
hydrogen production with significant social value due to its clean and pollution‐free nature …

Machine learning (ML) integrated density functional theory (DFT) calculations have recently
been used to accelerate the design and discovery of heterogeneous catalysts such as single …

Electrocatalytic reduction of waste nitrates (NO3−) enables the synthesis of ammonia (NH3)
in a carbon neutral and decentralized manner. Atomically dispersed metal-nitrogen-carbon …

Atomic‐scale utilization and coordination structure of Pt electrocatalyst is extremely crucial to
decrease loading mass and maximize activity for hydrogen evolution reactions (HERs) and …

The notion of descriptors has been widely used for assessing structure–activity relationships
for many types of heterogenous catalytic reaction, as well as in searching for highly active …

In this work, we demonstrate the essential role of the formation of superoxo and peroxo
complexes on single-atom catalysts (SACs), an aspect that is often neglected in the study of …

Electronic structure calculations represent an essential complement of experiments to
characterize single‐atom catalysts (SACs), consisting of isolated metal atoms stabilized on a …

In the past decade, density functional theory (DFT) calculations have been employed to
study the mechanism of electrochemical CO2 reduction reactions. However, the lack of …

The coordination structure determines the electrocatalytic performances of single atom
catalysts (SACs), while it remains a challenge to precisely regulate their spatial location and …

Abstract The Oxygen Evolution Reaction (OER) is a key part of water splitting. On metal and
oxide surfaces it usually occurs via formation of three intermediates, M (OH), M (O), and M …