Influence of molecular vibrations on dissociative adsorption

Abstract

The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects exist and that they are not due to a strongly curved reaction path and a late dissociation-hindering minimum barrier, as was previously assumed. Instead, they are caused by the lowering of the H-H vibrational frequency during the dissociation and the multi-dimensionality of the potential energy surface. Still there are quantitative discrepancies between theory and experiment identified.

RevTex, 14 pages, 5 figures, in uufiles form, to appear in Chem. Phys. Lett

References in corpus (1)

• Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects

Cited by in corpus (3)

• Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)
• Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study
• Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics