Ontology highlight
ABSTRACT:
SUBMITTER: Migliorini D
PROVIDER: S-EPMC5592645 | biostudies-literature | 2017 Sep
REPOSITORIES: biostudies-literature
The journal of physical chemistry letters 20170822 17
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 t ...[more]