Bibliographic Details
| Title: |
A DFT study of the mechanism of NH3-SCR NOx reduction over Mn-doped and Mn–Ti co-doped CoAl2O4 catalysts. |
| Authors: |
Wang, Xu, Wang, Weiyao, Xiong, Wei, Jiang, Xiaodi, Ouyang, Taoyuan, Bai, Yaoning, Cai, Xiaoming, Cai, Jinming, Tan, Honglin |
| Source: |
Journal of Materials Chemistry C; 4/14/2024, Vol. 12 Issue 14, p5073-5082, 10p |
| Abstract: |
The catalytic performance of cobalt–chromium spinel NH3-SCR can be enhanced by Mn-doped and Mn–Ti co-doped catalysts; however, there is insufficient understanding of the underlying reaction mechanism. Our work is based on a first-principles computational approach of density functional theory to calculate the optimized configurations of CoAl2O4(100) both before as well as after being Mn-doped and Mn–Ti co-doped. We also simulated the adsorption behavior of gas molecules such as NH3 and NO on the catalyst before and after doping. The optimized configurations and the associated energy distributions for the NH3 dehydrogenation and SCR reactions on Mn0.1Co0.9Al2O4 and Mn0.1Co0.9Ti0.1Al1.9O4 catalysts have undergone a thorough investigation. Our findings demonstrate that the introduction of Mn-doping and Mn–Ti co-doping can enhance the adsorption capacity of gas molecules, such as NH3 and NO, on CoAl2O4 catalysts while significantly reducing the energy barriers for NH3 dehydrogenation and SCR reactions. The performance of Mn–Ti co-doping surpasses that of Mn-doping. Furthermore, we conducted an investigation into the adsorption of H2O and SO2 on the doped catalysts, revealing that Mn–Ti co-doping effectively enhances the water and sulfur resistance properties of the catalysts. Our study is anticipated to serve as a crucial theoretical guide for the development, preparation, and modification of cobalt–aluminum spinel catalysts. [ABSTRACT FROM AUTHOR] |
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| Database: |
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