DOI: 10.1063/1.474682. Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Cu(100)

Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Cu(100)

10.1063/1.474682

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The dissociative chemisorption of H2 on Cu(100) has been studied using a six-dimensional wave packet method. All molecular degrees of freedom are treated quantum mechanically, with no dynamical approximations. The potential-energy surface used is an analytical fit to calculations employing density functional theory (DFT), using the generalized gradient approximation (GGA) and a slab representation of the metal surface. The dependence of the reaction probability on normal incidence energy has been obtained for both (v=0, j=0) and (v=1, j=0) H2. Comparison to experiment suggests that, on average, the DFT method overestimates the barriers to dissociation by ∼0.15 eV for H2+Cu(100). In broad agreement with experiments on H2+Cu(111) and H2+Cu(110) the calculations show large vibrational inelasticity. A prediction of the survival probability of (v=1, j=0) H2 as a function of incidence energy is also presented. The measurement of this quantity is now feasible and should provide another sensitive test of the DFT potential-energy surface.

Bibliography

Kroes, G. J., Baerends, E. J., & Mowrey, R. C. (1997). Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Cu(100). The Journal of Chemical Physics, 107(8), 3309â3323.

Authors 3

G. J. Kroes (first)
E. J. Baerends (additional)
R. C. Mowrey (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:25 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 7:40 p.m.)
Indexed	4 weeks, 1 day ago (Aug. 5, 2025, 8:56 a.m.)
Issued	28 years ago (Aug. 22, 1997)
Published	28 years ago (Aug. 22, 1997)
Published Print	28 years ago (Aug. 22, 1997)

Funders 0

None

BibTeX

@article{Kroes_1997, title={Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Cu(100)}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474682}, DOI={10.1063/1.474682}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kroes, G. J. and Baerends, E. J. and Mowrey, R. C.}, year={1997}, month=aug, pages={3309–3323} }

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