燃料化学学报2018，Vol.46Issue(2)：189-197,9.
C6H2(OH)3CH3氧化成羟基苯甲酸反应路径的DFT研究
A DFT study on the reaction pathway for the oxidation of C6H2(OH)3CH3 to hydroxyl benzoic acid
周建 1冉景煜 1张力1
作者信息
- 1. 重庆大学低品位能源利用技术及系统教育部重点实验室,重庆400044
- 折叠
摘要
Abstract
The reaction pathways for the oxidation of C6H2 (OH)3CH3 oxidizing into hydroxyl benzoic acid were investigated by using density functional theory (DFT) method at the GGA/BP levels with Materials Studio 8.0 program.The results illustrated that the reactions for the oxidation of hydrogen on the methyl into hydroxyl,the hydroxyl to aldehyde,and then the aldehyde to carboxylic are all exothermic.As the main path,the oxidation of C6 H2 (OH) 3 CH3 to hydroxyl benzoic acid follows:C6 H2 (OH) 3 CH3 + 3O → C6 H2 (OH) 3 C (OH) 3 → C6H2(OH)3COOH +H2O;as the controlling step,the conversion of hydroxyl to carboxyl exhibits a high energy barrier (130 kJ/mol) and a low reaction rate (ln(k) =-22.96 s-1).The oxidation of hydroxyl and aldehyde to carboxylic acid follows the sequence of-CHO ＞-C (OH)3 ＞-HC (OH)2 ＞-H2C (OH).An increase in the temperature and oxygen concentration is beneficial to the formation of hydroxyl benzoic acid,whereas appropriate catalyst can promote the whole reaction process.关键词
煤氧化液化/羟基苯甲酸/密度泛函/反应路径Key words
lignite liquefaction and oxidation/hydroxyl benzoic acid/density functional theory/reaction pathways分类
能源科技引用本文复制引用
周建,冉景煜,张力..C6H2(OH)3CH3氧化成羟基苯甲酸反应路径的DFT研究[J].燃料化学学报,2018,46(2):189-197,9.
