Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys.

ABSTRACT: Bringing molecules together on a catalytic surface is a prerequisite for bimolecular and recombination reactions. However, in the absence of attractive interactions between reactants, such as hydrogen bonds, this poses a challenge. In contrast, based on density functional theory, we show that coadsorption at active sites of single-atom alloys (SAAs) is favored and that coadsorption is a general phenomenon observed for catalytically relevant adsorbates on a broad range of SAAs under temperature and pressure conditions commonly employed for catalysis. Dopants located in both terrace sites and in step edge defects exhibit a preference for coadsorption, displaying similar periodic trends. Using kinetic Monte Carlo simulations, we compare the reactivity of a model reaction on both a pure metal

SUBMITTER: Berger F 

PROVIDER: S-EPMC11487606 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature