Theoretical study of gas-surface reaction dynamics: H reaction with Cl adsorbed on Au(111) dissociative chemisorption of methane on Ni(111)
Part I. The Eley-Rideal reaction of H atoms with Cl adsorbed on Au(111) surface is examined. Electronic structure calculations based on density functional theory are used to construct a model potential energy surface. Both a flat and corrugated surface are considered. Single adsorbate quantum mechan...
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| Language: | EN |
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ScholarWorks@UMass Amherst
2008
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| Online Access: | https://scholarworks.umass.edu/dissertations/AAI3339558 |