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Resolving the activity and selectivity trends for NH3-SCR on metal oxides by microkinetic simulation
Ying Liu1, Yinkai Wu1, Haifeng Wang1
1State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai, 200237, China. hyyuan@ecust.edu.cn.
None:
Selective catalytic reduction of NO with NH3 (NH3-SCR) in the presence of O2 is a crucial yet complex reaction. Here, we developed a first-principles microkinetic model for the whole NH3-SCR system on rutile-type metal oxides, generating a 3D volcano-type diagram that identifies the product distribution rule and the optimal activity-selectivity region. It reveals that the bifunctional catalysis constraint between metal and lattice oxygen sites prevents pure rutile-type metal oxides from reaching the optimum region, and some disruption strategies are proposed for enhancing NH3-SCR performance.
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