Effect of Na on the migration and release of pyridine nitrogen during coal pyrolysis

ZHANG Bei; FAN Jun-jie; DENG Jia-xiao; REN Zhi-yuan

doi:10.1016/S1872-5813(21)60018-X

Volume 49 Issue 5

May 2021

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Article Navigation > Journal of Fuel Chemistry and Technology > 2021 > 49(5): 641-647

ZHANG Bei, FAN Jun-jie, DENG Jia-xiao, REN Zhi-yuan. Effect of Na on the migration and release of pyridine nitrogen during coal pyrolysis[J]. Journal of Fuel Chemistry and Technology, 2021, 49(5): 641-647. doi: 10.1016/S1872-5813(21)60018-X

Citation:

ZHANG Bei, FAN Jun-jie, DENG Jia-xiao, REN Zhi-yuan. Effect of Na on the migration and release of pyridine nitrogen during coal pyrolysis[J]. Journal of Fuel Chemistry and Technology, 2021, 49(5): 641-647. doi: 10.1016/S1872-5813(21)60018-X

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Effect of Na on the migration and release of pyridine nitrogen during coal pyrolysis

doi: 10.1016/S1872-5813(21)60018-X

School of Environment and Architecture, University of Shanghai for Science and Technology, Shanghai 200093, China

Funds: The project was supported by the National Key Research and Development Plan (2016YFB0600304)

Received Date: 2020-10-14
Rev Recd Date: 2020-11-30

Available Online: 2021-03-14

Publish Date: 2021-05-28

Abstract

Abstract

Based on density functional theory (DFT) and transition state theory, the effect of alkali metal Na on the formation mechanism and path of NH₃ and HCN during coal pyrolysis was studied at the M06-2X/6-311G(d) level. The seven membered ring containing pyridine was selected as the coal model, and the adsorption structure of Na on the coal surface was used as the coal model containing Na. The results show that the presence of Na significantly strengthens the bonding between N and C atoms in pyridine ring, which makes the stripping of N atom from benzene ring requires higher activation energy, thus inhibiting the formation of HCN. However, Na can improve the surface activity of coal, and the energy barrier of NH₃ formation rate determination step in the presence of Na is 271.35 kJ/mol lower than that in the absence of Na, which significantly promotes the formation of NH₃.
- coal pyrolysis,
- Na,
- nitrogen compounds,
- migration and release,
- quantum chemistry

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References(31)

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