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Abstract The structural stability of the Ni4 and Ni4−xRex clusters on the yttria-stabilised zirconia (YSZ) surfaces under sulfur adsorption is systematically studied using a first-principles method based on density functional… Click to show full abstract
Abstract The structural stability of the Ni4 and Ni4−xRex 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 Ni4−xRex alloy cluster is more difficult to deform under sulfur adsorption than the pure Ni4 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.
Journal Title: Applied Surface Science
Year Published: 2018
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