【摘 要】
：
A density-functional theory (DFT) method has been conducted to systematically investigate the adsorption of CHx (x =0～4) as well as the dissociation of CHx (x =1
【机 构】
：
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province
【基金项目】
：
the National Younger Natural Science Foundation of China;国家自然科学基金;The work was supported financially by the National Basic Research Program of China
论文部分内容阅读
A density-functional theory (DFT) method has been conducted to systematically investigate the adsorption of CHx (x =0～4) as well as the dissociation of CHx (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 CHx (x =1 ～3) are lower,and the reaction barriers of CH4 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 CH4 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).
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