Potential Energy Surface for H_2 Dissociation over Pd(100)
Abstract
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are identified which have a vanishing energy barrier. A pronounced dependence of the potential energy on ``cartwheel'' rotations of the molecular axis is found. The calculated PES shows no indication of the presence of a precursor state in front of the surface. Both results indicate that steering effects determine the observed decrease of the sticking coefficient at low energies of the H_2 molecules. We show that the topology of the PES is related to the dependence of the covalent H(s)-Pd(d) interactions on the orientation of the H_2 molecule.
Cite
@article{arxiv.mtrl-th/9511004,
title = {Potential Energy Surface for H_2 Dissociation over Pd(100)},
author = {Steffen Wilke and Matthias Scheffler},
journal= {arXiv preprint arXiv:mtrl-th/9511004},
year = {2009}
}
Comments
RevTeX, 8 pages, 5 figures in uufiles format