Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H₂ on Pt(111).

ABSTRACT: It is important that theory is able to accurately describe dissociative chemisorption reactions on metal surfaces, as such reactions are often rate-controlling in heterogeneously catalyzed processes. Chemically accurate theoretical descriptions have recently been obtained on the basis of the specific reaction parameter (SRP) approach to density functional (DF) theory (DFT), allowing reaction barriers to be obtained with chemical accuracy. However, being semiempirical, this approach suffers from two basic problems. The first is that sticking probabilities (to which SRP density functionals (DFs) are usually fitted) might show differences across experiments, of which the origins are not always clear. The second is that it has proven hard to use experiments on diffractive scattering of H₂

SUBMITTER: Ghassemi EN 

PROVIDER: S-EPMC6488140 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature