Abstract The sulfur oxidation on the Ni (1 0 0), (1 1 0) and (1 1 1) surfaces are systematically studied using the first-principles method based density functional theory. It is found that sulfur oxidation is most difficult on the Ni (1 0 0) surface. Surprisingly, the existence of OH can greatly improve the sulfur oxidation on Ni (1 0 0) at 0.25 ML sulfur coverage. A detailed picture on how OH improves sulfur oxidation on Ni (1 0 0) surface is presented, which is helpful to explain how H2O can effectively improve the sulfur tolerance of the Ni based SOFC anode catalysts.

中文翻译：

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H 2 O在Ni表面氧化硫的第一性原理研究

摘要 利用基于密度泛函理论的第一性原理方法，系统地研究了Ni (1 0 0)、(1 1 0) 和(1 1 1) 表面的硫氧化。结果表明，Ni (1 0 0) 表面的硫氧化最为困难。令人惊讶的是，在 0.25 ML 硫覆盖率下，OH 的存在可以大大改善 Ni (1 0 0) 上的硫氧化。展示了 OH 如何改善 Ni (1 0 0) 表面硫氧化的详细图片，这有助于解释 H2O 如何有效提高 Ni 基 SOFC 阳极催化剂的耐硫性。