Abstract
Carbonyl sulfide (COS) is sulfur pollution gas which could cause serious adverse effects on human health and environment . Oxidation of COS to SO2 is a potential method for COS removal. Study on COS oxidation reaction mechanism has a great significance in COS desulfurization . In this paper, a Density Functional Theory (DFT ) approach was adopted to investigate the COS oxidation reaction mechanism . The results show that three groups products can be generated in COS oxidation , CO2 and SO, SO2 and CO, O3 and CS, respectively. CO2 and SO are found to be the dominating products. Different intermediates can be formed when COS encounter O2. Among which, a triplet intermediate is proposed to be formed primarily, and then the triplet intermediate breaks up into two molecules, CO2 and SO.
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Acknowledgements
The authors acknowledge the financial support of the National Key R&D Program of China (2017YFC0210401), the National Natural Science Foundation of China (51574289, 51874365, 51674300, 61751312, and 61621062) and the Natural Science Foundation of Hunan Province, China (2018JJ2521).
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Li, J., Li, T., Zhang, H., Wang, J., Sun, K., Xiao, J. (2019). DFT Study on COS Oxidation Reaction Mechanism. In: Chesonis, C. (eds) Light Metals 2019. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-030-05864-7_107
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DOI: https://doi.org/10.1007/978-3-030-05864-7_107
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