DFT Study of Oxygenated Organic Pollutants Catalyzed by Molybdenum Oxides: Comparison of Reaction Mechanisms of MoO_x + HCHO(x = 1, 2, 3)

作     者：GAO Xiao-Zhen LIANG Yan YANG Jing MENG Xiang-Jun YANG Xiao-Chun JIA Jing-Xian XUWen-Guo 高小珍;梁言;杨静;孟祥军;杨笑春;贾静娴;徐文国

作者机构：Yangquan Municipal Key Laboratory of Quantum ManipulationShanxi Institute of TechnologyYangquan045000China Department of ChemistryTangshan Normal CollegeTangshan063000China Institute for Physical ChemistryBeijing Institute of TechnologyBeijing100081China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2019年第38卷第8期

页      面：1229-1240页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the school fund of Shanxi Institute of technology(201605001,20180010012) the 2016 annual major science and technology projects of Shanxi Province(MC2016-02/5) the Shanxi Advantageous and Characteristic Disciplines of “Project 1331” the National Natural Science Foundation of China(No.21373025) the major project of Tangshan Normal College(Nos.2017B01 and 2017B02) 

主　　题：reaction mechanism formaldehyde elimination molybdenum oxides addition reaction barrier energy 

摘      要：The reaction mechanisms between formaldehyde and MoOx(x = 1, 2, 3) have been studied thoroughly in this paper. Five reaction pathways were found in three reactions(reactions Ⅰ to Ⅲ) through studying the mechanisms of MoOx(x = 1, 2, 3) catalyzing formaldehyde. Different products were obtained from three reactions. Of all three reactions, the barrier energy of Route ⅡA is the lowest(4.70 kcal/mol), which means in MoOx(x = 1, 2, 3), MoO2 has the best catalytic effect. Compared with other similar non-toxic treatments of formaldehyde, our barrier energy is the lowest. In this research, there was no good leaving group of the compound, so the mechanisms are addition reaction. We speculate that there must be an addition reaction to the more complex reactions to molybdenum oxides and aldehydes. As a chemical reagent for removing formaldehyde, it only absorbs formaldehyde and does not emit other toxic substances outward. Molybdenum oxides retain its original structures of the final products, which means it has excellent stability in the reaction of MoOx(x = 1, 2, 3) + HCHO. The mechanisms of all three reactions are addition reactions, but they are entirely different. As the number of oxygen atoms increases, the reaction mechanisms become simpler.