催化作用
吸附
锰
化学
催化剂中毒
一氧化碳中毒
化学工程
密度泛函理论
无机化学
材料科学
催化剂载体
计算化学
物理化学
有机化学
工程类
作者
Yafang Liu,Jiaxin Wang,Baozhong Zhu,Xinjian Zhou,Jialiang Zhou,Fan Li,Yunlan Sun
标识
DOI:10.1016/j.psep.2023.04.011
摘要
Manganese-based catalysts supported by TiO2 (MnO2/TiO2) show good deNOx performance at low temperature. However, the microscopic impact mechanism of poisonous substances such as K and SO2 on the deNOx of the MnO2/TiO2 catalyst is a grey area. In this work, the poisoning mechanism of K and SO2 coexistence on the deNOx of the MnO2/TiO2 catalyst was explored by using a density functional theory combined with experimental methods. SO2 has low adsorption performance on the MnO2/TiO2 (001) surface, while it can be oxidized to form SO3, and it will react with the catalyst to form sulfates. K poisoning makes NH3 and NO molecules more difficult to be adsorbed on the MnO2/TiO2 (001) surface. However, when SO2 is introduced on the catalyst surface with K poisoning, it can interact with K and change the charge transfer from K to the catalyst surface, alleviating the K poisoning of the catalyst. These results contribute to the understanding of the mechanism of K and SO2 co-poisoning on the deNOx of Mn-based catalysts at a microscopic level, and provide guidance for designing Mn-based catalysts with high anti-poisoning ability.
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