Supported single-metal atom catalysts (SACs) are constituted of isolated active metal
centers, which are heterogenized on inert supports such as graphene, porous carbon, and …

A heterogeneous catalyst is a backbone of modern sustainable green industries; and
understanding the relationship between its structure and properties is the key for its …

Ammonia is regarded as an energy vector for hydrogen storage, transport and utilization,
which links to usage of renewable energies. However, efficient catalysts for ammonia …

Recognizing and controlling the structure–activity relationships of single‐atom catalysts
(SACs) is vital for manipulating their catalytic properties for various practical applications …

Single-atom catalysts with structure and activity tunability have attracted significant attention
for energy and environmental applications. Herein we present a first-principles study of …

Designing and modulating the local structure of metal sites is the key to gain the unique
selectivity and high activity of single metal site catalysts. Herein, we report strain engineering …

The recent dramatic increase in research on isolated metal atoms has received extensive
scientific interest in the new frontier of single‐atom catalysis. As newly advanced materials in …

Controlling the chemical environments of the active metal atom including both coordination
number (CN) and local composition (LC) is vital to achieve active and stable single-atom …

We demonstrated how the special synergy between a noble metal single site and
neighboring oxygen vacancies provides an “ensemble reaction pool” for high hydrogen …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …