A DFT-D study on the reaction mechanism of selective catalytic reduction of NO by NH<sub>3</sub> over the Fe<sub>2</sub>O<sub>3</sub>/Ni(111) surface
Chaoyue Xie, Baozhong Zhu, Yunlan Sun
Abstract
The adsorption and SCR reaction mechanism of NH<sub>3</sub>, NO, and O<sub>2</sub> molecules on the Fe<sub>2</sub>O<sub>3</sub>/Ni(111) catalyst surface was revealed.
Topics & Concepts
ChemistryCatalysisSelective catalytic reductionSelective reductionReduction (mathematics)Mechanism (biology)Reaction mechanismPhysical chemistryComputational chemistryOrganic chemistryGeometryMathematicsPhilosophyEpistemologyCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactions