Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations
Chemical Physics
2020-02-25 v1 Materials Science
Abstract
Diffusion rates are calculated on the basis of van Hove's formula for the dynamical structure factor (DSF) related to particle scattering at mobile adsorbates. The formula is evaluated quantum mechanically using eigenfunctions obtained from three dimensional realistic models for H/Pd(111) derived from first principle calculations. Results are compatible with experimental data for H/Ru(0001) and H/Pt(111), if one assumes that the total rate obtained from the DSF is the sum of a diffusion and a friction rate. A simple kinetic model to support this assumption is presented.
Keywords
Cite
@article{arxiv.1406.0952,
title = {Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations},
author = {Thiago Firmino and Roberto Marquardt and Fabien Gatti and Wei Dong},
journal= {arXiv preprint arXiv:1406.0952},
year = {2020}
}
Comments
11 pages including 4 figures and 1 table