Linear Activation Energy-Reaction Energy Relations for LaBO₃ (B = Mn, Fe, Co, Ni) Supported Single-Atom Platinum Group Metal Catalysts for CO Oxidation.

ABSTRACT: Single-atom catalysts are at the center of attention of the heterogeneous catalysis community because they exhibit unique electronic structures distinct from nanoparticulate forms, resulting in very different catalytic performance combined with increased usage of often costly transition metals. Proper selection of a support that can stably keep the metal in a high dispersion is crucial. Here, we employ spin-polarized density functional theory and microkinetics simulations to identify optimum LaBO₃ (B = Mn, Fe, Co, Ni) supported catalysts dispersing platinum group metals as atoms on their surface. We identify a strong correlation between the CO adsorption energy and the d-band center of the doped metal atom. These CO adsorption strength differences are explained in terms of the e

SUBMITTER: Zhang L 

PROVIDER: S-EPMC7493305 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature