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A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models

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Abstract

The catalytic pyrolysis pathways of carbonyl compounds in coal were systematically studied using density functional theory (DFT), with benzaldehyde (C6H5CHO) employed as a coal-based model compound and ZnO, γ-Al2O3, and CaO as catalysts. The results show that the products of both pyrolysis and catalytic pyrolysis are C6H6 and CO. However, the presence of any of the catalysts changes the reaction pathway and reduces the energy barrier, indicating that these catalysts promote C6H5CHO decomposition.

The presence of catalysts changes the reaction pathway and the energy barrier decreases in the order Ea (no catalyst)> Ea (CaO)> Ea (γ-Al2O3)> Ea (ZnO), indicating that these catalysts promote C6H5CHO decomposition.

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Acknowledgments

The authors gratefully acknowledge the National Natural Science Foundation of China (21776197), the Shanxi Province Science Foundation for Youths (201701D211003), the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi, and the Key Project of Basic Industrial Research of Shanxi (201603D121014).

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Authors and Affiliations

  1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, Shanxi, 030024, China

    Li-Ping Cui, Jiang-Tao Liu, Ming-Fei Wang, Zhi-Hua Gao, Zhi-Jun Zuo & Wei Huang

  2. Department of Chemistry, Stony Brook University, Stony Brook, NY, 11794, USA

    Shi-Zhong Liu

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  1. Li-Ping Cui
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  2. Jiang-Tao Liu
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Correspondence to Zhi-Jun Zuo or Wei Huang.

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Cui, LP., Liu, JT., Liu, SZ. et al. A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models. J Mol Model 24, 65 (2018). https://doi.org/10.1007/s00894-018-3587-x

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