Resolving the activity and selectivity trends for NH<sub>3</sub>-SCR on metal oxides by microkinetic simulation
Selective catalytic reduction of NO with NH<sub>3</sub> (NH<sub>3</sub>-SCR) in the presence of O<sub>2</sub> is a crucial yet complex reaction. Here, we developed a first-principles microkinetic model for the whole NH<sub>3</sub>-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 NH<sub>3</sub>-SCR performance.
Authors
- Yu Wu (ORCID: https://orcid.org/0000-0002-2408-1058)
- Haifeng Wang (ORCID: https://orcid.org/0000-0002-6138-5800)
- Ying Liu (ORCID: https://orcid.org/0009-0000-7194-2378)
- Haiyang Yuan (ORCID: https://orcid.org/0000-0001-6175-391X)
Institutions
- East China University of Science and Technology (CN)
Publication Details
- Journal
- Chemical Communications
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cc01941a
- Primary Topic
- Catalytic Processes in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00