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

被引：7

作者：

Cui, Li-Ping ^{[1
]}

Liu, Jiang-Tao ^{[1
]}

Liu, Shi-Zhong ^{[2
]}

Wang, Ming-Fei ^{[1
]}

Gao, Zhi-Hua ^{[1
]}

Zuo, Zhi-Jun ^{[1
]}

Huang, Wei ^{[1
]}

机构：

[1] Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ & Shanxi Prov, Taiyuan 030024, Shanxi, Peoples R China

[2] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA

来源：

JOURNAL OF MOLECULAR MODELING | 2018年 / 24卷 / 03期

基金：

中国国家自然科学基金; 山西省青年科学基金;

关键词：

Carbonyl compounds; DFT; Benzaldehyde; Catalytic pyrolysis; COAL PYROLYSIS; BROWN-COAL; DECOMPOSITION; GAS; GASIFICATION; TEMPERATURE; ADSORPTION; MECHANISM; OXIDATION; SURFACES;

D O I：

10.1007/s00894-018-3587-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

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, gamma-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.

引用

页数：7

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