Resolving the activity and selectivity trends for NH3-SCR on metal oxides by microkinetic simulation

Ying Liu; Yinkai Wu; Haifeng Wang; Haiyang Yuan

doi:10.1039/D5CC01941A

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Resolving the activity and selectivity trends for NH₃-SCR on metal oxides by microkinetic simulation†

Ying Liu,‡^a Yinkai Wu,

‡^a Haifeng Wang

*^a and Haiyang Yuan

*^ab

Author affiliations

* Corresponding authors

^a State 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, China
E-mail: hyyuan@ecust.edu.cn, hfwang@ecust.edu.cn

^b Key Laboratory for Ultrafine Materials of Ministry of Education, Shanghai Engineering Research Center of Hierarchical Nanomaterials, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China

Abstract

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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Article information

DOI: https://doi.org/10.1039/D5CC01941A
Article type: Communication
Submitted: 07 Apr 2025
Accepted: 09 May 2025
First published: 13 May 2025

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Chem. Commun., 2025, Advance Article

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Resolving the activity and selectivity trends for NH₃-SCR on metal oxides by microkinetic simulation

Y. Liu, Y. Wu, H. Wang and H. Yuan, Chem. Commun., 2025, Advance Article , DOI: 10.1039/D5CC01941A

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