A DFT theoretical study of CH sub(4 dissociation on gold-alloyed Ni(111) surface)

A density-functional theory (DFT) method has been conducted to systematically investigate the adsorption of CH sub(x(x = 0~4) as well as the dissociation of CH) sub(x)(x = 1~4) on (111) facets of gold-alloyed Ni surface. The results have been compared with those obtained on pure Ni(111) surface. It...

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Bibliographic Details
Published in:Journal of natural gas chemistry 2011-11, Vol.20 (6), p.611-617
Main Authors: Liu, Hongyan, Yan, Ruixia, Zhang, Riguang, Wang, Baojun, Xie, Kechang
Format: Article
Language:English
Subjects:
Adsorption
Barriers
Carbon
Dehydrogenation
Energy of dissociation
Natural gas
Nickel
Surface chemistry
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Summary:A density-functional theory (DFT) method has been conducted to systematically investigate the adsorption of CH sub(x(x = 0~4) as well as the dissociation of CH) sub(x)(x = 1~4) on (111) facets of gold-alloyed Ni surface. The results have been compared with those obtained on pure Ni(111) surface. It shows that the adsorption energies of CH sub(x(x = 1~3) are lower, and the reaction barriers of CH) sub(4) dissociation are higher in the first and the fourth steps on gold-alloyed Ni(111) compared with those on pure Ni(111). In particular, the rate-determining step for CH sub(4 dissociation is considered as the first step of dehydrogenation on gold-alloyed Ni(111), while it is the fourth step of dehydrogenation on pure Ni(111). Furthermore, the activation barrier in rate-determining step is higher by 0.41 eV on gold-alloyed Ni(111) than that on pure Ni(111). From above results, it can be concluded that carbon is not easy to form on gold-alloyed Ni(111) compared with that on pure Ni(111).)
ISSN:1003-9953
DOI:10.1016/S1003-9953(10)60252-6