Density functional theory study into the adsorption of CO2, H and CHx (x = 0-3) as well as C2H4 on α-Mo2C(0 0 0 1) |
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Authors: | Jun Ren Jianguo Wang Zhi Cao Haijun Jiao |
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Affiliation: | a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China b Leibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany |
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Abstract: | The structures and energetics of the chemisorbed CO2, CHx species and H as well as C2H4 on the α-Mo2C(0 0 0 1) surface have been computed at the GGA-RPBE level of density functional theory. It is found that CO2 adsorbs dissociately into CO and O, in agreement with the experimental finding. The adsorbed O, CHx and H species prefer the site of three surface molybdenum atoms over a second layer carbon atom (VC site). On the basis of the calculated adsorption energies of CHx and H, the sequential dehydrogenation of CH4 and the C/C coupling reaction of CHx have been discussed. |
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Keywords: | DFT CO2 adsorption CH4 sequential dehydrogenation Molybdenum carbides |
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