期刊
MOLECULAR CATALYSIS
卷 433, 期 -, 页码 372-382出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.mcat.2017.02.026
关键词
Hg-0 oxidation mechanism; V2O5-TiO2 (001) surface; HCl; O-2; DFT
资金
- National Natural Science Foundation of China [U1610116]
the mechanism of Hg-0 oxidation is of great significance in increasing Hg-0 removal efficiency over selective catalysis reduction (SCR) catalyst. In this study, DFT and periodic slab model are performed on a V2O5-TiO2 (001) surface to investigate the reaction mechanism for Hg-0 oxidation. On the same surface model, three kind of heterogeneous catalysis mechanisms proposed are systemically studied, namely Langmuir-Hinshelwood mechanism, Eley-Rideal mechanism and Mars-Maessen mechanism. By analyzing the relationship between energy barriers and oxidizing capacity of the lattice oxygen atoms in V2O5, it is concluded that Mars-Maessen mechanism is more reasonable. The importance of HCl is not only its dissociation is the rate-limiting step in the overall catalytic cycle, but also HCl dissociative adsorption promotes the formation of O- and V4+ or V3+ ion with oxidizing capacity. The gas phase O-2 is considered to be used in recovery the oxygen vacancies generated in catalyst regeneration. Our study provides atomic-scale insight into Hg-0 oxidation mechanism which is helpful to the catalyst modification. (C) 2017 Elsevier B. V. All rights reserved.
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