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Performance and mechanism of nitrogen-doped carbon-based catalysts in NH3-SCR reaction
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Yuejin Lia, b, Xu Liua, Anshe Zhangc, ***, Weimin Zhaob, **, Fangjun Shaoa, Shijie Zhanga, Zihao Yaoa, *
Progress in Natural Science: Materials International | 2026, 36(1) : 119 - 130
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Progress in Natural Science: Materials International | 2026, 36(1): 119-130
• Research Article •
Performance and mechanism of nitrogen-doped carbon-based catalysts in NH3-SCR reaction
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Yuejin Lia, b, Xu Liua, Anshe Zhangc, ***, Weimin Zhaob, **, Fangjun Shaoa, Shijie Zhanga, Zihao Yaoa, *
Affiliations
  • aState Key Laboratory of Green Chemical Synthesis and Conversion, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, People's Republic of China
  • bCollege of Chemical Engineering and Materials, Shandong University of Aeronautics, Binzhou, 256603, People's Republic of China
  • cBinzhou Science and Technology Innovation Development Research Institutes, Binzhou 256600, People's Republic of China
Published: 2026-02-22 doi: 10.1016/j.pnsc.2025.12.003
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The present study investigates the performance and mechanism of nitrogen-doped carbon-based catalysts in selective catalytic reduction (SCR) reactions for removing nitrogen oxides (NOx) through a combination of experiments and density functional theory (DFT) calculations. A series of catalysts with a gradient distribution of nitrogen content were prepared, and the types, contents, and structural characteristics of their nitrogen-containing functional groups were characterised. The experimental findings demonstrated that with an increase in nitrogen content, there was an initial rise and subsequent decrease in NO conversion among the catalysts. The AC-N-3 catalyst exhibited the highest NO conversion, with an observed value of 83.0 %. DFT calculations revealed that nitrogen doping enhanced the adsorption capacity of the catalysts for NO and O2 through the introduction of functional groups. The active centre is located at the nitrogen functional group and its adjacent carbon atom. The centre of the molecule is responsible for driving the charge migration process, which in turn causes a stretching of the bond length of the reactants. This effect leads to the efficient pre-activation of the reactants, thereby significantly enhancing their catalytic activity. Through the analysis of the NH3-SCR reaction pathway, the fundamental steps of the reaction were presented in a comprehensible manner.

Density functional theory  /  Denitrification  /  Carbon material  /  Nitrogen-containing groups
Yuejin Li, Xu Liu, Anshe Zhang, Weimin Zhao, Fangjun Shao, Shijie Zhang, Zihao Yao. Performance and mechanism of nitrogen-doped carbon-based catalysts in NH3-SCR reaction[J]. Progress in Natural Science: Materials International, 2026 , 36 (1) : 119 -130 . DOI: 10.1016/j.pnsc.2025.12.003
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Funding
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  • National Natural Science Foundation of China(22578397; U24A20527)
  • fund Project of Shan dong University of Aeronautics(BZXYLG2025)
Appendix
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Year 2026 volume 36 Issue 1
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9
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Article Info
doi: 10.1016/j.pnsc.2025.12.003
  • Receive Date：2025-11-14
  • Online Date：2026-06-03
  • Published：2026-02-22
Article Data
Affiliations
History
  • Received：2025-11-14
  • Revised：2025-12-08
  • Accepted：2025-12-08
Funding
National Natural Science Foundation of China(22578397; U24A20527)
fund Project of Shan dong University of Aeronautics(BZXYLG2025)
Affiliations
    aState Key Laboratory of Green Chemical Synthesis and Conversion, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, People's Republic of China
    bCollege of Chemical Engineering and Materials, Shandong University of Aeronautics, Binzhou, 256603, People's Republic of China
    cBinzhou Science and Technology Innovation Development Research Institutes, Binzhou 256600, People's Republic of China

Corresponding:

* E-mail addresses: (A. Zhang)
** E-mail addresses: (W. Zhao)
*** E-mail addresses: (Z. Yao).
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https://castjournals.cast.org.cn/joweb/pnsmi/EN/10.1016/j.pnsc.2025.12.003
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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