Direct subsurface absorption of hydrogen on Pd(111)

Details Direct subsurface absorption of hydrogen on Pd(111) Direct subsurface absorption of hydrogen on Pd(111)

1995-12-13

arxiv.org/abs/chem-ph/9512006v1

Physics

Chemical Physics

Journal of Chemical Physics (in press), 19 pages, REVTeX, 4 Postscript figures

Scientific paper

10.1063/1.471541

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$_2$/Pd(111) system. Then we use a semi-empirical potential energy surface (PES) to model the interaction of a H$_2$ 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.

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