Heterogeneous single-cluster catalysts (SCCs) comprising atomically precise and isolated
metal clusters stabilized on appropriately chosen supports offer exciting prospects for …

Electronic structure is essential to understanding the catalytic mechanism of metal single-
atom catalysts (SACs), especially under electrochemical conditions. This study delves into …

A fundamental understanding of the catalytic mechanisms of the oxygen evolution reaction
(OER) and the oxygen reduction reaction (ORR) at applied electrode potentials is crucial for …

A combination of density functional theory (DFT) and experiments with atomically size-
selected Pt n clusters deposited on indium-tin oxide (ITO) electrodes was used to examine …

Since their first appearance, electrode potential/solution pH charts (Pourbaix diagrams)
have served as a general framework for the analysis of material corrosion in aqueous …

Computation has long proven useful in understanding heterogeneous catalysts and
rationalizing experimental findings. However, computational design with experimental …

Electrochemical energy (eg, fuel cell and metal-air batteries) is featured by large theoretical
energy density, high conversion efficiency, safe operation and pollution-free emission …

This study reconciles discrepancies between practical electrochemical conditions and
theoretical density functional theory (DFT) frameworks, evaluating three graphyne-confined …

Single-atom catalysts (SACs) have emerged as a new class of materials for the development
of active and selective catalysts. These materials are commonly based on anchoring a noble …

The carbon-based metal-free catalysts with graphene-like structures have been
demonstrated to be highly efficient in promoting both photocatalytic and electrocatalytic …