The carbon-tolerance mechanism of Ni-based alloy with coinage metals

Using the first-principles calculations, we investigate the successive dehydrogenation of CH4, as well as the diffusion of CH (the most important carbon-containing intermediate), on the Ni(111) surfaces doped with coinage metals. It is found that, although alloying of Ni with coinage metals can to some extent affect the CH4 dehydrogenation, the coking inhibition on the alloy surface mainly roots in the large diffusion barrier of CH, as well as the reduction of the number of active adsorption sites for CHx. These results give a clue for designing new catalyst with higher coking resistance.