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）.
