Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.

ABSTRACT: Accurately simulating heterogeneously catalyzed reactions requires reliable barriers for molecules reacting at defects on metal surfaces, such as steps. However, first-principles methods capable of computing these barriers to chemical accuracy have yet to be demonstrated. We show that state-resolved molecular beam experiments combined with ab initio molecular dynamics using specific reaction parameter density functional theory (SRP-DFT) can determine the molecule-metal surface interaction with the required reliability. Crucially, SRP-DFT exhibits transferability: the functional devised for methane reacting on a flat (111) face of Pt (and Ni) also describes its reaction on stepped Pt(211) with chemical accuracy. Our approach can help bridge the materials gap between fundamental surface scie

SUBMITTER: Migliorini D 

PROVIDER: S-EPMC5592645 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature