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

Author

Chu, Xingli, Lu, Zhansheng, Yang, Zongxian, Ma, Dongwei, Zhang, Yanxing, Li, Shasha, and Gao, Puyuan

Subjects
*OXIDATION of sulfur dioxide, *YTTRIA stabilized zirconium oxide, *GAS absorption & adsorption, *DENSITY functional theory, *STABILITY (Mechanics), *SURFACES (Physics)
Abstract

Abstract: 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 SO2− 3 species with new S O bonds to a surface oxygen on the YSZ (111) surface. In addition, there exist other species, e.g., SO3 and SO2− 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 SO2 YSZ/YSZ+O system as a function of the ambient conditions. [Copyright &y& Elsevier]

Published
2014
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