Transferability of the Specific Reaction Parameter Density Functional for H₂ + Pt(111) to H₂ + Pt(211).

ABSTRACT: The accurate description of heterogeneously catalyzed reactions may require chemically accurate evaluation of barriers for reactions of molecules at the edges of metal nanoparticles. It was recently shown that a semiempirical density functional describing the interaction of a molecule dissociating on a flat metal surface (CHD₃ + Pt(111)) is transferable to the same molecule reacting on a stepped surface of the same metal (Pt(211)). However, validation of the method for additional systems is desirable. To address the question whether the specific reaction parameter (SRP) functional that describes H₂ + Pt(111) with chemical accuracy is also capable of accurately describing H₂ + Pt(211), we have performed molecular beam simulations with the quasi-classical tra

SUBMITTER: Ghassemi EN 

PROVIDER: S-EPMC6376921 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature