期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 45, 页码 15879-15887出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp42345f
关键词
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资金
- Higher Education Funding Council for England
- EPSRC [EP/J001643/1]
- Swiss National Science Foundation [131460]
- Engineering and Physical Sciences Research Council [EP/J001643/1, EP/E039782/1] Funding Source: researchfish
- EPSRC [EP/E039782/1] Funding Source: UKRI
We have investigated methane (CH4) dissociative chemisorption on the Ni{100} surface by first-principles molecular dynamics (MD) simulations. Our results show that this reaction is mode-specific, with the v(1) state being the most strongly coupled to efficient energy flow into the reaction coordinate when the molecule reaches the transition state. By performing MD simulations for two different transition state (TS) structures we provide evidence of TS structure-specific energy redistribution in methane chemisorption. Our results are compared with recently reported state-resolved measurement of methane adsorption probability on nickel surfaces, and we find that a strong correlation exists between the highest vibrational efficacy measured on Ni{100} for the v(1) state and the calculated highest fractional vibrational energy content in this mode.
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