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A novel low-temperature Fe-Fe double-atom catalyst for a “fast SCR” reaction by Weijie Yang; Binghui Zhou; Yongqian Zhang; Jianuo Ren; Chongchong Wu; Ian D. Gates; Yanfeng Liu; Zhengyang Gao is a Chemistry article available to read on EtoBox.
What is A novel low-temperature Fe-Fe double-atom catalyst for a “fast SCR” reaction about?
Theoretically designing a catalyst with high catalytic activity for ammonia selective catalytic reduction (NH3-SCR) reaction at low temperature to guide the subsequent experimental synthesis, which is of great significance for controlling the emission of NO x . Herein, we examine for the first time Fe2-N6 catalysts as candidates for this application at a theoretical level. The adsorption behavior of various gases, catalytic mechanism of the NH3-SCR reaction, and turnover frequency were analyzed using density functional theory calculations (DFT) and microkinetic modeling. We found that a “fast SCR” reaction is the dominant path of the NH3-SCR reaction. The energy barrier for the rate-determining step (HONO formation) is 1.00 eV, much lower than that of other SCR catalysts. In addition, the Fe2-N6 catalyst exhibits outstanding low-temperature activities in the temperature window from 300 to 500 K.
Who reads A novel low-temperature Fe-Fe double-atom catalyst for a “fast SCR” reaction?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Weijie Yang; Binghui Zhou; Yongqian Zhang; Jianuo Ren; Chongchong Wu; Ian D. Gates; Yanfeng Liu; Zhengyang Gao
- Publisher
- Elsevier BV
- Published
- 2022
- Language
- EN
- Field
- Chemistry (Physical Sciences)