Single-atom alloys (SAAs) play an increasingly significant role in the field of single-site
catalysis and are typically composed of catalytically active elements atomically dispersed in …

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 …

The potential of operando X-ray techniques for following the structure, fate, and active site of
single-atom catalysts (SACs) is highlighted with emphasis on a synergetic approach of both …

In the limit of dilute alloying—the so-called “single-atom alloy”(SAA) regime—certain
bimetallic systems exhibit weak mixing between constituent metal wave functions, resulting …

Single-atom-alloy catalysts (SAACs) have recently become a frontier in catalysis research.
Simultaneous optimization of reactants' facile dissociation and a balanced strength of …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

Single-atom catalysts (SACs), which are low-cost, contain earth-abundant metals, and
feature two-dimensional material supports, have shown great potential for us in a wide …

We apply the machine learning (ML) tool to calculate the Gibbs free energy (Δ G) of reaction
intermediates rapidly and accurately as a guide for designing porphyrin-and graphene …

The rapid advancement of high‐performance computing and artificial intelligence
technology has opened up novel avenues for the development of various metal …

Single-atom alloys form an important class of material that has shown great potential in
maximizing the use of rare and expensive metals in catalysis due to their high catalytic …