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Density functional theory study into the adsorption of CO 2, H and CH x ( x = 0–3) as well as C 2H 4 on α-Mo 2C(0 0 0 1)

Ren, Jun ; Huo, Chun-Fang ; Wang, Jianguo ; Cao, Zhi ; Li, Yong-Wang ; Jiao, Haijun

Surface science, 2006, Vol.600 (11), p.2329-2337 [Periódico revisado por pares]

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Título:
Density functional theory study into the adsorption of CO 2, H and CH x ( x = 0–3) as well as C 2H 4 on α-Mo 2C(0 0 0 1)
Autor: Ren, Jun ; Huo, Chun-Fang ; Wang, Jianguo ; Cao, Zhi ; Li, Yong-Wang ; Jiao, Haijun
Assuntos: CH 4 sequential dehydrogenation ; CO 2 adsorption ; DFT ; Molybdenum carbides
É parte de: Surface science, 2006, Vol.600 (11), p.2329-2337
Descrição: The structures and energetics of the chemisorbed CO 2, CH x species and H as well as C 2H 4 on the α-Mo 2C(0 0 0 1) surface have been computed at the GGA-RPBE level of density functional theory. It is found that CO 2 adsorbs dissociately into CO and O, in agreement with the experimental finding. The adsorbed O, CH x and H species prefer the site of three surface molybdenum atoms over a second layer carbon atom ( V C site). On the basis of the calculated adsorption energies of CH x and H, the sequential dehydrogenation of CH 4 and the C/C coupling reaction of CH x have been discussed.
Editor: Elsevier B.V
Idioma: Inglês

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