Diffusion of a hydrogen atom on the Pd(1 1 1) surface: Quantum transition state wave packet approach

7Citations
Citations of this article
4Readers
Mendeley users who have this article in their library.
Get full text

Abstract

The self-diffusion of a hydrogen atom adsorbed on the (1 1 1) surface of palladium is investigated at various temperatures. The potential energy surface for the adsorbate-substrate interaction is determined from ab initio calculations. A recently proposed quantum transition state theory is used for calculating the hopping rate of the adsorbate. Some evidence is observed for different regimes of the diffusion at different temperatures. The influence of the dimensionality of a model on the diffusion coefficient is examined as well and it is found that the diffusion coefficient can be overestimated by one order of magnitude at very low temperatures. © 2003 Elsevier B.V. All rights reserved.

Cite

CITATION STYLE

APA

Nikitin, I., Dong, W., Busnengo, H. F., & Salin, A. (2003). Diffusion of a hydrogen atom on the Pd(1 1 1) surface: Quantum transition state wave packet approach. Surface Science, 547(1–2), 149–156. https://doi.org/10.1016/j.susc.2003.09.008

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free