Affiliation:
1. Key Laboratory of Waste Heat Utilization and Energy Saving of Shandong Province, College of Environmental and Municipal Engineering Qingdao University of Technology Qingdao China
Abstract
AbstractThe doping of different elements will make the Fe2O3 catalyst show different catalytic characteristics and improve the activity of the Fe2O3 catalyst in selective catalytic reduction (SCR), mainly by increasing the types of reactive oxygen species and the specific surface area of the catalyst. In this paper, density functional theory (DFT) was used to reveal the reaction path and adsorption behaviour of the Mg‐doped γ‐Fe2O3 catalyst. The results show that the doping of Mg ions can contribute electrons and lead to electron migration on the catalyst surface, which changes the acidity of some sites on the catalyst surface. The adsorption energy of NH3 is related to the binding sites of N atoms on the catalyst surface, and different adsorption sites will be enhanced or weakened due to Mg doping. NH2 reacts with NO to form N2 and H2O, so the dehydrogenation of NH3 to the NH2 radical is a key step in SCR. With doping, this process becomes more likely to occur. In addition, the activation energy barrier of NH2 formation in the aerobic environment is lower than that in the anaerobic condition, which contributes to NH3 dehydrogenation. Therefore, doping Mg on the surface of γ‐Fe2O3 catalyst can improve the catalytic activity of NO removal.
Funder
Natural Science Foundation of Shandong Province
Subject
General Chemical Engineering