Adsorption and oxidation of sulfur dioxide on the yttria-stabilized zirconia surface: ab initio atomistic thermodynamics study

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• 作者：Xingli Chu ; Zhansheng Lu ; Zongxian Yang ; Dongwei Ma ; Yanxing Zhang ; Shasha Li ; Puyuan Gao
• 关键词：Atomistic thermodynamics method ; Interface ; Solid oxide fuel cell ; Sulfur dioxide ; Oxygen-enriched YSZ ; Sulfur poisoning
• 刊名：Physics Letters A
• 出版年：31 January, 2014
• 年：2014
• 卷：378
• 期：7-8
• 页码：659-666
• 全文大小：1273 K

文摘

The interaction of SO₂ with the yttria-stabilized zirconia (YSZ) (111) and oxygen-enriched YSZ (111) (YSZ+O) surface is investigated using the first-principles method based density functional theory (DFT). It is found that SO₂ is adsorbed either as a molecule or forms SO^{2鈭?/sup>₃ species with new SO bonds to a surface oxygen on the YSZ (111) surface. In addition, there exist other species, e.g., SO₃ and SO2鈭?/sup>₄ on the very active YSZ+O (111) surface. Using the ab initio atomistic thermodynamics method, we present a detailed analysis on the stability of the SO₂YSZ/YSZ+O system as a function of the ambient conditions.}