Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H₂ + Cu(111), D₂ + Ag(111), H₂ + Au(111), and D₂ + Pt(111).

ABSTRACT: Accurately modeling heterogeneous catalysis requires accurate descriptions of rate-controlling elementary reactions of molecules on metal surfaces, but standard density functionals (DFs) are not accurate enough for this. The problem can be solved with the specific reaction parameter approach to density functional theory (SRP-DFT), but the transferability of SRP DFs among chemically related systems is limited. We combine the MS-PBEl, MS-B86bl, and MS-RPBEl semilocal made simple (MS) meta-generalized gradient approximation (GGA) (mGGA) DFs with rVV10 nonlocal correlation, and we evaluate their performance for the hydrogen (H₂) + Cu(111), deuterium (D₂) + Ag(111), H₂ + Au(111), and D₂ + Pt(111) gas-surface systems. The three MS mGGA DFs that have be

SUBMITTER: Smeets EWF 

PROVIDER: S-EPMC8162760 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature