Direct subsurface absorption of hydrogen on Pd(111)
arXiv:chem-ph/9512006 · doi:10.1063/1.471541
Abstract
We summarize and discuss some of the available experimental and theoretical data important for understanding the role played by subsurface sites in dissociative chemisorption calculations for the H/Pd(111) system. Then we use a semi-empirical potential energy surface (PES) to model the interaction of a H molecule impinging on a Pd(111) surface. The London-Eyring-Polanyi-Sato (LEPS) construction has been extended to make direct subsurface absorption possible. A 2-dimensional wave packet calculation is used to find qualitative trends in the direct subsurface absorption and to reveal the time scales involved. We suggest that a partial in-plane relaxation occurs for the slowest incoming particles, thus resulting in a higher direct subsurface absorption probability for low energies.
Journal of Chemical Physics (in press), 19 pages, REVTeX, 4 Postscript figures