Advances in simulating dilute alloy nanoparticles for catalysis

Dilute alloy (DA) catalysts, including single-atom alloys (SAAs), which are comprised of trace amounts of an active promoter metal dispersed on the surface of a selective host metal, offer exceptional activity and selectivity while utilizing precious metals more efficiently. Although most SAA and DA applications have focused on partial hydrogenation and oxidation reactions, their use has steadily expanded into more complex thermo-, photo-, and electro-catalytic processes. This progress has been largely driven by mechanistic insights derived from computational chemistry and is expected to accelerate with the advancement of artificial intelligence. This minireview discusses novel advances in simulating SAAs and DAs for catalysis applications, including ab initio calculations, multiscale modeling, and machine learning. Emphasis is placed on the impact of reaction conditions, promoter ensembles, and nanoparticle morphology on the stability and catalytic performance of SAAs and DAs. Finally, a perspective is offered on potential future directions of SAA and DA simulations and their extension to other systems with distinct, well-defined active sites.