Citation: Xiao-Zhen GAO, Yu PANG, Jing YANG, Xiao-Chun YANG, Yu-Long SHEN, Jing-Xian JIA, Xiang-Jun MENG. DFT Study of VOC Pollutants Catalyzed by Optimal Mo_xO_y: Exploration of Reaction Mechanism of CH₃COOH + MoO₂[J]. Chinese Journal of Structural Chemistry, ;2020, 39(5): 861-872. doi: 10.14102/j.cnki.0254–5861.2011–2485 shu

DFT Study of VOC Pollutants Catalyzed by Optimal Mo_xO_y: Exploration of Reaction Mechanism of CH₃COOH + MoO₂

a.
Yangquan Municipal Key Laboratory of Quantum Manipulation, Shanxi Institute of Technology, Yangquan 045000, China
b.
Department of Chemistry, Tangshan Normal College, Tangshan 063000, China
c.
Department of Atmospheric Sciences, Texas A & M university, TX 77843, USA

Corresponding author: Jing YANG, yjlzddove@gmail.com Yu-Long SHEN,
Received Date: 3 June 2019
Accepted Date: 16 February 2020

Fund Project: the Shanxi Provincial Education Department 2019L0986the 2016 annual major science and technology projects of Shanxi Province MC2016-02/5the school fund of Shanxi Institute of Technology 2016050001the school fund of Shanxi Institute of Technology 20180010012the school fund of Shanxi Institute of Technology 20190040013the major project of Tangshan Normal College 2017B01the major project of Tangshan Normal College 2017B02

Figures(8)

We propose the complicated catalytic mechanisms for the acetic acid molecule catalyzed by transition metal oxide MoO₂ based on density functional theory calculations. The geometries and energetic values of all stationaries and transition states involved in the three different reaction pathways (Channels I, Ⅱ and Ⅲ) are reported and analyzed. All reaction mechanisms are fully different from that of Mo_xO_y catalyzing volatile organic compounds (VOCs) in previous studies. The completely new mechanisms catalyzed by MoO₂ for acetic acid have been discovered for the first time. Channels I (IA and IB) and Ⅱ are both addition reactions and channel Ⅲ is hydrogen abstraction reaction by producing a leaving group. The barrier energies of reaction are also compared with other catalytic reactions, showing that MoO₂ catalyst expresses a lower barrier energy (8.22 kcal/mol) by addition reaction, which represents MoO₂ tends to absorb acetic acid pollution gas via addition reaction rather than release toxic substances. This also means that MoO₂ is a more effective and representative catalyst and is suitable for further study of catalytic carboxylic acids, so the reaction mechanisms may provide a useful theoretical guidance and solution for the catalysis of carboxylic acids.
- reaction mechanism,
- acetic acid elimination,
- molybdenum dioxide,
- addition reaction,
- hydrogen abstraction reaction
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DFT Study of VOC Pollutants Catalyzed by Optimal MoxOy: Exploration of Reaction Mechanism of CH3COOH + MoO2

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DFT Study of VOC Pollutants Catalyzed by Optimal Mo_xO_y: Exploration of Reaction Mechanism of CH₃COOH + MoO₂