The mechanism of the high resistance to sulfur poisoning of the rhenium doped nickel/yttria-stabilized zirconia.

The structural stability of the Ni 4 and Ni 4−x Re x clusters on the yttria-stabilised zirconia (YSZ) surfaces under sulfur adsorption is systematically studied using a first-principles method based on density functional theory. It is found that the Ni 4−x Re x alloy cluster is more difficult to deform under sulfur adsorption than the pure Ni 4 cluster on the YSZ(1 1 1) surfaces. The results are helpful for explaining why Ni alloyed with Re is more tolerant for sulfur poisoning and provide guidance for designing Ni-based catalyst with high sulfur tolerance. [ABSTRACT FROM AUTHOR]