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

【Author】

GAO Xiao-Zhen;LIANG Yan;YANG Jing;MENG Xiang-Jun;YANG Xiao-Chun;JIA Jing-Xian;XU Wen-Guo;Yangquan Municipal Key Laboratory of Quantum Manipulation, Shanxi Institute of Technology;Institute for Physical Chemistry, Beijing Institute of Technology;Department of Chemistry, Tangshan Normal College;

【Institution】

Yangquan Municipal Key Laboratory of Quantum Manipulation, Shanxi Institute of Technology;Institute for Physical Chemistry, Beijing Institute of Technology;Department of Chemistry, Tangshan Normal College;

【Abstract】

The reaction mechanisms between formaldehyde and MoO_x(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 MoO_x(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 MoO_x(x = 1, 2, 3), MoO_2 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 MoO_x(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.

【Keywords】

reaction mechanism;;formaldehyde elimination;;molybdenum oxides;;addition reaction;;barrier energy

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