Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms.

ABSTRACT: Single atom catalysts receive considerable attention due to reducing noble metal utilization and potentially eliminating certain side reactions. Yet, the rational design of highly reactive and stable single atom catalysts is hampered by the current lack of fundamental insights at the single atom limit. Here, density functional theory calculations are performed for a prototype reaction, namely CO oxidation, over different single metal atoms supported on alumina. The governing reaction mechanisms and scaling relations are identified using microkinetic modeling and principal component analysis, respectively. A large change in the oxophilicity of the supported single metal atom leads to changes in the rate-determining step and the catalyst resting state. Multi-response surfaces are introduced

SUBMITTER: Alexopoulos K 

PROVIDER: S-EPMC8148026 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature