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The role of CO played in the nitric oxide heterogeneous reduction: A quantum chemistry study

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  • Jiao, Anyao
  • Zhang, Hai
  • Liu, Jiaxun
  • Shen, Jun
  • Jiang, Xiumin

Abstract

The molecular modeling studies were carried out to elucidate the mechanisms of NO heterogeneous reduction with the presence of CO using density functional theory (DFT). The zigzag and armchair configurations composed with several aromatic ring clusters were selected as the carbonaceous surfaces. The reaction energies and activation energies were calculated by the location of transition states and intermediates in the potential energy surface (PES). Over the temperature range of 298.15 K–1800 K, the reaction rate constants were figured out by means of conventional transition state theory (TST). According to the degree of CO participation in reactions, two primary pathways are obtained leading to final products in which one generates N2 and CO2 (CO addition), and the other generates N2O (without CO). Based on the results of the comparison between two channels, the specific effect of CO is promoting, which is reflected in the rate and the number of active sites. The calculations indicate that NO heterogeneous reduction is susceptible to be affected by the nature of active sites and the presence of CO.

Suggested Citation

  • Jiao, Anyao & Zhang, Hai & Liu, Jiaxun & Shen, Jun & Jiang, Xiumin, 2017. "The role of CO played in the nitric oxide heterogeneous reduction: A quantum chemistry study," Energy, Elsevier, vol. 141(C), pages 1538-1546.
    • Handle: RePEc:eee:energy:v:141:y:2017:i:c:p:1538-1546
    DOI: 10.1016/j.energy.2017.11.115
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    1. Riaza, J. & Gil, M.V. & Álvarez, L. & Pevida, C. & Pis, J.J. & Rubiera, F., 2012. "Oxy-fuel combustion of coal and biomass blends," Energy, Elsevier, vol. 41(1), pages 429-435.
    2. Hong, Jongsup & Chaudhry, Gunaranjan & Brisson, J.G. & Field, Randall & Gazzino, Marco & Ghoniem, Ahmed F., 2009. "Analysis of oxy-fuel combustion power cycle utilizing a pressurized coal combustor," Energy, Elsevier, vol. 34(9), pages 1332-1340.
    3. Li, Shiyuan & Xu, Mingxin & Jia, Lufei & Tan, Li & Lu, Qinggang, 2016. "Influence of operating parameters on N2O emission in O2/CO2 combustion with high oxygen concentration in circulating fluidized bed," Applied Energy, Elsevier, vol. 173(C), pages 197-209.
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    Cited by:

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    2. Yuan, Maobo & Wang, Chang’an & Zhao, Lin & Wang, Pengqian & Wang, Chaowei & Che, Defu, 2020. "Experimental and kinetics study of NO heterogeneous reduction by the blends of pyrolyzed and gasified semi-coke," Energy, Elsevier, vol. 207(C).
    3. Liu, Chao & Liu, Jingyong & Evrendilek, Fatih & Xie, Wuming & Kuo, Jiahong & Buyukada, Musa, 2020. "Bioenergy and emission characterizations of catalytic combustion and pyrolysis of litchi peels via TG-FTIR-MS and Py-GC/MS," Renewable Energy, Elsevier, vol. 148(C), pages 1074-1093.
    4. Zou, Chan & Wang, Chunbo & Anthony, Edward, 2019. "The effect of CO on the transformation of arsenic species: A quantum chemistry study," Energy, Elsevier, vol. 187(C).
    5. Jiao, Anyao & Zhou, Zining & Yang, Xiuchao & Xu, Hongtao & Liu, Feng & Liao, Xiaowei & Liu, Jiaxun & Jiang, Xiumin, 2023. "The crucial role of oxygen in NO heterogeneous reduction with NH3 at high temperature," Energy, Elsevier, vol. 284(C).
    6. Zhang, Hai & Luo, Lei & Liu, Jiaxun & Jiao, Anyao & Liu, Jianguo & Jiang, Xiumin, 2019. "Theoretical study on the reduction reactions from solid char(N): The effect of the nearby group and the high-spin state," Energy, Elsevier, vol. 189(C).

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