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Reactive and Nonreactive Scattering of H 2 from a Metal Surface Is Electronically Adiabatic
Abstract
The Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a standard tool of the computational chemist. However, its validity for molecule–metal surface reactions, which are important to heterogeneous catalysis, has been questioned because of the possibility of electron-hole pair excitations. We have performed experiments and calculations on the scattering of molecular hydrogen from a catalytically relevant metal surface, obtaining absolute probabilities for changes in the molecule's velocity parallel to the representative Pt(111) surface. The comparison for in-plane and out-of-plane scattering and results for dissociative chemisorption in the same system show that for hydrogen-metal systems, reaction and diffractive scattering can be accurately described using the Born-Oppenheimer approximation.
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Cites
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
Klippenstein, S. J., Pande, V. S., & Truhlar, D. G. (2014) · Journal of the American Chemical Society · doi:10.1021/ja408723a · Cited by 263
Metadata
- Authors
- Nieto, P., Pijper, E., Barredo, D., Laurent, G., Olsen, R. A., Baerends, E.-J., Kroes, G.-J., & Farías, D.
- Venue
- Science
- Published
- 2006-04-07
- Volume
- 312
- Issue
- 5770
- Pages
- 86-89
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W2006163095
- Cited by
- 190
- References
- 1
- FWCI
- 12.68
- Type
- journal article
- Language
- en
- Open access
- closed
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- Nieto, P., Pijper, E., Barredo, D., Laurent, G., Olsen, R. A., Baerends, E.-J., Kroes, G.-J., & Farías, D. (2006). Reactive and Nonreactive Scattering of H 2 from a Metal Surface Is Electronically Adiabatic. Science. https://doi.org/10.1126/science.1123057
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