Six-dimensional quantum dynamics of adsorption and desorption of H-2 at Pd(100), no need for a molecular precursor adsorption state

SURFACE SCIENCE

卷:357

Article; Proceedings Paper

关键词: atom-solid interactions, scattering, diffraction;    chemisorption;    density functional calculations;    hydrogen;    low index single crystal surfaces;    metallic surfaces;    models of surface chemical reactions;    molecule-solid reactions;    palladium;    quantum effects;   

DOI  :  10.1016/0039-6028(96)00232-4

来源: Elsevier

【 摘 要 】

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H-2/Pd(100) using an ab initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed.

【 授权许可】

Free