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- Chen, De, et al. Show all 6 Authors
- Industrial & Engineering Chemistry Research 2015 v.54 no.22 pp. 5901-5913
- activation energy; adsorption; carbon; carbon dioxide; catalysts; dissociation; engineering; mechanics; methane; methodology; models; nickel; oxidation; oxygen; reaction mechanisms; temperature
- ... A comprehensive microkinetic model based on density functional theory (DFT) calculations is constructed to explore the reaction mechanism for dry methane reforming on Ni catalyst. Three low-index facets, namely, Ni(111), Ni(100), and Ni(211), are utilized to represent the contributions from the flat, open, and stepped surfaces. Adsorption energies of all the possible reaction intermediates as well ...