Hot-electron effects during reactive scattering of H₂ from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape.

ABSTRACT: The breakdown of the Born-Oppenheimer approximation gives rise to nonadiabatic effects in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear which factors quantitatively determine whether these effects measurably contribute to surface reactivity in catalysis and photo/electrochemistry. Here, we systematically investigate hot electron effects during H₂ scattering from Ag(111) using electronic friction theory. We combine first-principles calculations of tensorial friction by time-dependent perturbation theory based on density functional theory and an analytical neural network representation, to overcome the limitations of existing approximations and explicitly simulate mode-specific nonadiabatic energy loss during molecular dynamics. Despite

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC6346630 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature