Theoretical Calculations of Pyridine Adsorption on the Surfaces of Ti, Zr, N Doped Graphene

WANG Jucai; TANG Ke; SUN Xiaodi; HONG Xin

doi:10.1016/S1872-5813(24)60440-8

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WANG Jucai, TANG Ke, SUN Xiaodi, HONG Xin. Theoretical Calculations of Pyridine Adsorption on the Surfaces of Ti, Zr, N Doped Graphene[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(24)60440-8

Citation:

WANG Jucai, TANG Ke, SUN Xiaodi, HONG Xin. Theoretical Calculations of Pyridine Adsorption on the Surfaces of Ti, Zr, N Doped Graphene[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(24)60440-8

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Theoretical Calculations of Pyridine Adsorption on the Surfaces of Ti, Zr, N Doped Graphene

doi: 10.1016/S1872-5813(24)60440-8

School of Chemical and Environmental Engineering, Liaoning University of Technology, Jinzhou 121001, China

Funds: The project was supported by the Science and Technology Program of Liaoning Provincial (2019-ZD-0699) and Liaoning Provincial Department of Education basic research projects (JYTMS20230835).

Received Date: 2023-11-26
Accepted Date: 2024-03-04
Rev Recd Date: 2024-02-08

Available Online: 2024-04-03

Abstract

Abstract

The removal of nitrides from diesel fuel has important significance for the environment and human health. The adsorption behaviour of Ti, Zr and N-doped and intrinsic graphene on pyridine, a typical basic nitride in diesel fuel, has been investigated by density functional methods in this paper. the corresponding adsorption energy, adsorption configurations, Mulliken charge transfer, differential charge density, and density of states were discussed. The results show that metal Ti and Zr doping can significantly enhance the adsorption energy between pyridine and graphene surfaces, and non-metal N doping can slightly increase the adsorption energy between pyridine and graphene surfaces. The magnitude of the adsorption energy of pyridine on the surface of graphene modified with different atoms was in the order of Ti doped graphene > Zr doped graphene > N doped graphene > intrinsic graphene, Pyridine could undergo N-Ti, N-Zr and π-π interactions with Ti and Zr doped graphene, and N-N, C-N and π-π interactions with N doped graphene and intrinsic graphene. Further analysis reveals that there are obvious electron transfer and chemical bond formation between pyridine and metallic Ti, Zr-doped graphene surfaces, while there is no chemical bond formation with non-metallic N-doped graphene and intrinsic graphene. Chemical adsorption interaction of pyridine with Ti, Zr-doped graphene, physical adsorption interaction with N-doped graphene and intrinsic graphene. Pyridine was more stable adsorption on the surface of Ti Zr-doped graphene.
- graphene,
- dope,
- adsorption,
- denitrification,
- simulation,
- surface

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References(32)

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