DOI: 10.1063/1.474181. The influence of surface motion on the direct subsurface absorption of H2 on Pd(111)

The influence of surface motion on the direct subsurface absorption of H2 on Pd(111)

10.1063/1.474181

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Based on density functional theory (DFT) within the generalized gradient approximation (GGA) we have calculated a three-dimensional (3D) potential energy surface (PES) for H2+Pd(111), depending on two hydrogen molecular degrees of freedom and one palladium surface degree of freedom. The PES is then used in 3D quantum mechanical wave packet calculations to investigate the effect of the surface motion on the direct subsurface absorption. We also compare the full 3D calculations to calculations where the surface motion is included through the sudden approximation. The calculations show a large downward shift of the onset energy for direct subsurface absorption upon inclusion of palladium surface motion (from 0.74 eV to 0.40 eV for H2). The use of the sudden approximation works well at collision energies greater than 1.3 eV (for H2), but leads to a significant underestimation of the direct subsurface absorption probability at lower energies.

Bibliography

Olsen, R. A., Kroes, G. J., Lo/vvik, O. M., & Baerends, E. J. (1997). The influence of surface motion on the direct subsurface absorption of H2 on Pd(111). The Journal of Chemical Physics, 107(24), 10652â10661.

Authors 4

R. A. Olsen (first)
G. J. Kroes (additional)
O. M. Lo/vvik (additional)
E. J. Baerends (additional)

References 45 Referenced 36

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:25 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 11:52 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 6:39 p.m.)
Issued	27 years, 8 months ago (Dec. 22, 1997)
Published	27 years, 8 months ago (Dec. 22, 1997)
Published Print	27 years, 8 months ago (Dec. 22, 1997)

Funders 0

None

BibTeX

@article{Olsen_1997, title={The influence of surface motion on the direct subsurface absorption of H2 on Pd(111)}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474181}, DOI={10.1063/1.474181}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Olsen, R. A. and Kroes, G. J. and Lo/vvik, O. M. and Baerends, E. J.}, year={1997}, month=dec, pages={10652–10661} }

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