Abstract The Nickel/Yttria-stabilized zirconia (Ni/YSZ) Solid Oxide Fuel Cells (SOFCs) anode faces the sulfur-poisoning problem. The criteria of ideal sulfur tolerant anode materials are weak atomic sulfur adsorption, high catalytic activity toward H2 dissociation and low cost. It is found that H2 dissociation barriers on Au (111), Au monolayer on WC (0001) (AuML/WC), Au monolayer doped by Pt atom on WC (0001) (AuMLPt-d/WC) surface are decreasing from 0.98 to 0.1 eV. The ab initio atomistic thermodynamic data shows that at typical SOFC operating temperatures of 923–1073 K, for any pH2S/pH2, AuMLPt-d/WC can be sulfur free clean surface. Therefore, we proposed AuMLPt-d/WC as ideal sulfur tolerant anode materials.

中文翻译：

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WC(0001)表面Pt原子掺杂的Au单层对H2离解的高活性和对硫中毒的高耐受性

摘要 镍/氧化钇稳定的氧化锆 (Ni/YSZ) 固体氧化物燃料电池 (SOFC) 阳极面临硫中毒问题。理想的耐硫负极材料的标准是弱原子硫吸附、对 H2 解离的高催化活性和低成本。发现Au(111)上的H2解离势垒、WC(0001)上的Au单层(AuML/WC)、WC(0001)上Pt原子掺杂的Au单层(AuMLPt-d/WC)表面从0.98降低到0.1 电子伏特。从头算原子热力学数据表明，在 923-1073 K 的典型 SOFC 工作温度下，对于任何 pH2S/pH2，AuMLPt-d/WC 可以是无硫清洁表面。因此，我们提出 AuMLPt-d/WC 作为理想的耐硫负极材料。