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DFT studies of the CH-SCR of NO on Fe-doped ZnAlO(100) surface under oxygen conditions.
RSC Adv
December 2020
Faculty of Materials Science and Engineering, Kunming University of Science and Technology Kunming 650093 China
Article Synopsis
- The study utilizes DFT to analyze the catalytic reduction of NO on Fe-doped ZnAlO surfaces, indicating that Fe provides superior adsorption sites compared to Al and Zn.
- At temperatures of 300 K and 600 K, molecules preferentially move toward the Fe sites, while O adsorption negatively affects NO by repelling it and leading to its oxidation.
- The research highlights that Fe-doped ZnAlO shows promising catalytic potential for NO reduction, with results suggesting favorable reaction enthalpy and reduced energy barriers for subsequent studies on hydrocarbon catalytic mechanisms.