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Adsorption and decomposition of SF6 molecule on α-Al2O3 (0 0 0 1) surface: a DFT study

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Abstract

Based on the first principle, the interaction process between SF6 molecule and α-Al2O3 (0 0 0 1) surface was calculated. The results show that, under five adsorption sites, SF6 can form a relatively stable chemical adsorption at the O-3 site on α-Al2O3 (0 0 0 1) surface, while the other sites mainly showed physical adsorption processes. At O-3 site, 0.664 e electrons were transferred from α-Al2O3 to the SF6 molecule, and DOS analysis indicates that there was a strong electron orbital interaction between S and F atoms in SF6 and Al and O atoms on α-Al2O3 surface. After the adsorption, the molecule structure of SF6 changed significantly, the S–F bonds were elongated and partially broken, and the whole SF6 showed a tendency to be close to the surface of α-Al2O3. The energy barrier for SF6 decomposition was 0.147 eV. The results show the adsorption and decomposition process of SF6 molecules on the surface of α-Al2O3, which proves that α-Al2O3 has certain catalytic properties. The results indicate a simulation support for the efficient and harmless treatment of SF6 gas with Al2O3 catalysts.

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Acknowledgement

This study is funded by National Natural Science Foundation of China (NSFC, Funding Number is 51777144) and China State Grid Corporation Science and Technology Project (SGHB0000KXJS 1800554).

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Authors and Affiliations

  1. School of Electrical Engineering, Wuhan University, Wuhan, 430072, China

    Zhaolun Cui, Xiaoxing Zhang, Yi Li & Dachang Chen

  2. State Key Laboratory of Power Transmission Equipment & System Security and New Technology, College of Electrical Engineering, Chongqing University, Chongqing, 400030, China

    Xiaoxing Zhang

  3. School of Electrical and Electronic Engineering, Hubei University of Technology, Wuhan, 430068, China

    Xiaoxing Zhang

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  1. Zhaolun Cui
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  2. Xiaoxing Zhang
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  3. Yi Li
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  4. Dachang Chen
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Correspondence to Xiaoxing Zhang.

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Cui, Z., Zhang, X., Li, Y. et al. Adsorption and decomposition of SF6 molecule on α-Al2O3 (0 0 0 1) surface: a DFT study. Adsorption 25, 1625–1632 (2019). https://doi.org/10.1007/s10450-019-00146-x

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  • DOI: https://doi.org/10.1007/s10450-019-00146-x

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