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

被引：0
作者：
Li-Ping Cui
Jiang-Tao Liu
Shi-Zhong Liu
Ming-Fei Wang
Zhi-Hua Gao
Zhi-Jun Zuo
Wei Huang
机构：
[1] Taiyuan University of Technology,Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province
[2] Stony Brook University,Department of Chemistry
来源：
Journal of Molecular Modeling | 2018年 / 24卷
关键词：
Carbonyl compounds; DFT; Benzaldehyde; Catalytic pyrolysis;
D O I：
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学科分类号：
摘要：
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.
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