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Catalysts 2019, 9(2), 197; https://doi.org/10.3390/catal9020197

Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

1
College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
2
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
*
Authors to whom correspondence should be addressed.
Received: 24 January 2019 / Revised: 18 February 2019 / Accepted: 19 February 2019 / Published: 21 February 2019
(This article belongs to the Special Issue DFT and Catalysis)
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Abstract

Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co. View Full-Text
Keywords: DFT; benzoic acid; catalytic pyrolysis; Co compounds DFT; benzoic acid; catalytic pyrolysis; Co compounds
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Fu, S.-M.; Zhao, Y.; Liu, J.-T.; Liang, W.-S.; Li, G.-S.; Huang, W.; Zuo, Z.-J. Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis. Catalysts 2019, 9, 197.

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