A quantum study on the mechanism of NO oxidation over the activated carbon fiber catalysts

YAN Zhi-qiang; WANG Lei; YANG Hui; WANG Ze-an; LIU Hao; ZENG Han-cai; QIU Jian-rong

Volume 42 Issue 12

Dec. 2014

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Article Navigation > Journal of Fuel Chemistry and Technology > 2014 > 42(12): 1478-1484

YAN Zhi-qiang, WANG Lei, YANG Hui, WANG Ze-an, LIU Hao, ZENG Han-cai, QIU Jian-rong. A quantum study on the mechanism of NO oxidation over the activated carbon fiber catalysts[J]. Journal of Fuel Chemistry and Technology, 2014, 42(12): 1478-1484.

Citation:

YAN Zhi-qiang, WANG Lei, YANG Hui, WANG Ze-an, LIU Hao, ZENG Han-cai, QIU Jian-rong. A quantum study on the mechanism of NO oxidation over the activated carbon fiber catalysts[J]. Journal of Fuel Chemistry and Technology, 2014, 42(12): 1478-1484.

Citation:

YAN Zhi-qiang, WANG Lei, YANG Hui, WANG Ze-an, LIU Hao, ZENG Han-cai, QIU Jian-rong. A quantum study on the mechanism of NO oxidation over the activated carbon fiber catalysts[J]. Journal of Fuel Chemistry and Technology, 2014, 42(12): 1478-1484.

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A quantum study on the mechanism of NO oxidation over the activated carbon fiber catalysts

1.
State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China;
2.
Patent Examination Cooperation Jiangsu Center of the Patent Office, Suzhou 215163, China

Received Date: 2014-04-29
Rev Recd Date: 2014-09-18
Publish Date: 2014-12-30

Abstract

Abstract

The adsorption of NO, O₂ molecules on the surface of activated carbon fibers (ACFs) were comprehensively investigated using a simplified zigzag model based on density functional theory. The ACFs model, products, stable intermediates were optimized at B3LYP/6-31G(d) level and the catalytic oxidation mechanism of NO over ACFs surface was proposed. The results revealed that O₂ molecules are adsorbed on the ACFs surface, forming two simiquinones (C-O), and then the adsorbed NO(C-NO) is oxidized to -NO₂ by the simiquinones. On the other hand, the active oxygen atom (O^*), derived from free O₂ through catalytic process on the carbon surface, reacts with the adsorbed NO, forming -NO₂. However, O₂ adsorption is more thermodynamically favorable than NO. Based on statistical thermodynamic analysis, the transformation of NO to NO₂ was mainly attributed to the reaction between C-NO and O^* generated from the free O₂ in atmosphere.
- NO,
- ACFs,
- catalytic oxidation,
- quantum chemistry

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References(17)

References

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