Understanding the Impact of Defects on Catalytic CO Oxidation of LaFeO₃-Supported Rh, Pd, and Pt Single-Atom Catalysts.

ABSTRACT: Understanding the intrinsic catalytic properties of perovskite materials can accelerate the development of highly active and abundant complex oxide catalysts. Here, we performed a first-principles density functional theory study combined with a microkinetics analysis to comprehensively investigate the influence of defects on catalytic CO oxidation of LaFeO₃ catalysts containing single atoms of Rh, Pd, and Pt. La defects and subsurface O vacancies considerably affect the local electronic structure of these single atoms adsorbed at the surface or replacing Fe in the surface of the perovskite. As a consequence, not only the stability of the introduced single atoms is enhanced but also the CO and O₂ adsorption energies are modified. This also affects the barriers for CO o

SUBMITTER: Zhang L 

PROVIDER: S-EPMC6443215 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature