A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-AlO, and CaO models.
作者信息
Cui Li-Ping, Liu Jiang-Tao, Liu Shi-Zhong, Wang Ming-Fei, Gao Zhi-Hua, Zuo Zhi-Jun, Huang Wei
机构信息
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, Shanxi, 030024, China.
Department of Chemistry, Stony Brook University, Stony Brook, NY, 11794, USA.
出版信息
J Mol Model. 2018 Feb 21;24(3):65. doi: 10.1007/s00894-018-3587-x.
The catalytic pyrolysis pathways of carbonyl compounds in coal were systematically studied using density functional theory (DFT), with benzaldehyde (CHCHO) employed as a coal-based model compound and ZnO, γ-AlO, and CaO as catalysts. The results show that the products of both pyrolysis and catalytic pyrolysis are CH and CO. However, the presence of any of the catalysts changes the reaction pathway and reduces the energy barrier, indicating that these catalysts promote CHCHO decomposition. Graphical abstract The presence of catalysts changes the reaction pathway and the energy barrier decreases in the order Ea (no catalyst)> Ea (CaO)> Ea (γ-AlO)> Ea (ZnO), indicating that these catalysts promote CHCHO decomposition.
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