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Quantum and thermal effects inH2dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems
Abstract
We have evaluated the sticking probability and activation energy for dissociation of ${\mathrm{H}}_{2}$ molecules on a Cu(110) surface by a reversible work formulation of quantum transition state theory. Feynman path integrals are used to describe the two hydrogen atoms and a few of the surface atoms, thereby including quantum effects such as tunneling and zero point energy, as well as thermal averaging. At a temperature below 600 K an onset of a quantum regime is observed as the activation energy drops by 30%.
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Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode
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Metadata
- Authors
- Mills, G., & Jónsson, H.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1994-02-14
- Volume
- 72
- Issue
- 7
- Pages
- 1124-1127
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W1979348555
- Cited by
- 869
- References
- 0
- FWCI
- 3.64
- Type
- journal article
- Language
- en
- Open access
- closed
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