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Adsorption
Published in: Adsorption 8/2019

17-07-2019

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

Authors: Zhaolun Cui, Xiaoxing Zhang, Yi Li, Dachang Chen

Published in: Adsorption | Issue 8/2019

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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.
previous article Adsorptive dehydration of ethanol using 3A zeolite: an evaluation of transport behaviour in a two-phase zeolite pellet
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Literature
Chen, H.L., Lee, H.M., Li, C.C., et al.: Influence of nonthermal plasma reactor type on CF4 and SF6 abatements. IEEE Trans. Plasma Sci. 36(2), 509–515 (2008)CrossRef
Chen, D., Zhang, X., Tang, J., et al.: Density functional theory study of small Ag cluster adsorbed on graphyne. Appl. Surf. Sci. 465, 93–102 (2019)CrossRef
Chiang, H.N., Nachimuthu, S., Cheng, Y.C., et al.: A DFT study of ethanol adsorption and decomposition on α-Al2O3(0 0 0 1) surface. Appl. Surf. Sci. 363, 636–643 (2016)CrossRef
Cui, H., Zhang, X., Zhang, G., et al.: Pd-doped MoS2 monolayer: a promising candidate for DGA in transformer oil based on DFT method. Appl. Surf. Sci. 470, 1035–1042 (2019)CrossRef
Delley, B.: An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 92(1), 508–517 (1990)CrossRef
Delley, B.: Hardness conserving semilocal pseudopotentials. Phys. Rev. B 66(15), 155125 (2002)CrossRef
Grimme, S.: Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27(15), 1787–1799 (2006)CrossRef
Holze, P., Horn, B., Limberg, C., et al.: The activation of sulfur hexafluoride at highly reduced low-coordinate nickel dinitrogen complexes. Angew. Chem. 53(10), 2750–2753 (2014)CrossRef
Huang, L., Gu, D., Yang, L., et al.: Photoreductive degradation of sulfur hexafluoride in the presence of styrene. J. Environ. Sci. 20(2), 183–188 (2008)CrossRef
Kashiwagi, D., Takai, A., Takubo, T., et al.: Metal phosphate catalysts effective for degradation of sulfur hexafluoride. Ind. Eng. Chem. Res. 48(2), 632–640 (2009)CrossRef
Lee, H.M., Chang, M.B., Wu, K.Y.: Abatement of sulfur hexafluoride emissions from the semiconductor manufacturing process by atmospheric-pressure plasmas. J. Air Waste Manag. Assoc. 54(8), 960–970 (2004)CrossRef
Li, Y., Zhang, X., Xiao, S., et al.: Decomposition properties of C4F7N/N2 gas mixture: an environmentally friendly gas to replace SF6. Ind. Eng. Chem. Res. 57, 5173–5182 (2018)CrossRef
Li, Y., Zhang, X., Tian, S., et al.: Insight into the decomposition mechanism of C6F12O-CO2 gas mixture. Chem. Eng. J. 360, 929–940 (2019)CrossRef
Maeda, T., Yoshimoto, M., Ohnishi, T., et al.: Orientation-defined molecular layer epitaxy of α-Al2O3, thin films. J. Cryst. Growth 177(1–2), 95–101 (1997)CrossRef
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)CrossRef
Rabie, M., Franck, C.M.: An assessment of eco-friendly gases for electrical insulation to replace the most potent industrial greenhouse Gas SF6. Environ. Sci. Technol. 52(2), 369–380 (2017)CrossRef
Reilly, J., Prinn, R., Harnisch, J., et al.: Multi-gas assessment of the Kyoto protocol. Nature 401(6753), 549–555 (1999)CrossRef
Savita, V., Christophe, L., Nathalie, D.G., et al.: Abatement of VOCs using packed bed non-thermal plasma reactors: a review. Catalysts 7(12), 113 (2017)CrossRef
Shih, M., Lee, W.J., Chen, C.Y.: Decomposition of SF6 and H2S mixture in radio frequency plasma environment. Ind. Eng. Chem. Res. 42(13), 2906–2912 (2003)CrossRef
Sun, M.Y., Dong-Hong, K.: Decomposition of sulfur hexafluoride by using a nonthermal plasma-assisted catalytic process. J. Korean Phys. Soc. 59(61), 3437 (2011)CrossRef
Thevenet, F., Sivachandiran, L., Guaitella, O., et al.: Plasma–catalyst coupling for volatile organic compound removal and indoor air treatment: a review. J. Phys. D 47(22), 224011 (2014)CrossRef
Tsai, C.H., Shao, J.M.: Formation of fluorine for abating sulfur hexafluoride in an atmospheric-pressure plasma environment. J. Hazard. Mater. 157(1), 201–206 (2008)CrossRef
Ullah, R., Rashid, A., Rashid, A., Khan, F., Ali, A.: Dielectric characteristic of dichlorodifluoromethane (R12) gas and mixture with N2/air as an alternative to SF6 gas. High Volt. 2(3), 205–210 (2017)CrossRef
Xiao, H., Zhang, X., Hu, X., et al.: Experimental and simulation analysis on by-products of treatment of SF6 using dielectric barrier discharge. IEEE Trans. Dielectr. Electr. Insul. 24(3), 1617–1624 (2017)CrossRef
Yang, Y., Evans, J., Rodriguez, J.A., et al.: Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu (111), Cu clusters, and Cu/ZnO (0001 [combining macron]). Phys. Chem. Chem. Phys. 12(33), 9909–9917 (2010)CrossRef
Zámostná, L., Braun, T.: Catalytic degradation of sulfur hexafluoride by rhodium complexes. Angew. Chem. 54(36), 10652–10656 (2015)CrossRef
Zhang, J., Zhou, J.Z., Liu, Q., et al.: Efficient removal of sulfur hexafluoride (SF6) through reacting with recycled electroplating sludge. Environ. Sci. Technol. 47(12), 6493–6499 (2013a)CrossRef
Zhang, M., Chen, J., Yu, Y., et al.: DFT study on the structure of Ni/α-Al2O3 catalysts. Appl. Surf. Sci. 287, 97–107 (2013b)CrossRef
Zhang, X., Xiao, H., Tang, J., et al.: Recent advances in decomposition of the most potent greenhouse gas SF6. Crit. Rev. Environ. Sci. Technol. 47(18), 1763–1782 (2017a)CrossRef
Zhang, B., Sun, F., Zhou, Q.L., et al.: First-principles investigation on stability and mobility of hydrogen in α-Al2O3 (0001)/α-Cr2O3 (0001) interface. Fusion Eng. Des. 125, 577–581 (2017b)CrossRef
Zhang, X., Cui, Z., et al.: Abatement of SF6 in the presence of NH3 by dielectric barrier discharge plasma. J. Hazard. Mater. 360, 341–348 (2018a)CrossRef
Zhang, X., Cui, Z., et al.: Study on degradation of SF6 in the presence of H2O and O2 using dielectric barrier discharge. IEEE Access 6, 58154–58160 (2018b)CrossRef
Zhang, X., Cui, Z., et al.: Theoretical study of the interaction of SF6 molecule on Ag(1 1 1) surfaces: A DFT study. Appl. Surf. Sci. 457, 745–751 (2018c)CrossRef
Zhang, Y., Li, Y., Cui, Z., et al.: Simulation and experiment on the catalytic degradation of high-concentration SF6 on TiO2 surface under UV light. AIP Adv. 8(5), 055215 (2018d)CrossRef
Zhou, S.Q., Ju, X.H., Zhao, F.Q., et al.: Periodic DFT study of adsorption of nitroamine molecule on α-Al2O3(001) surface. Appl. Surface Sci. 258(19), 7334–7342 (2012)CrossRef
Metadata
Title
Adsorption and decomposition of SF6 molecule on α-Al2O3 (0 0 0 1) surface: a DFT study
Authors
Zhaolun Cui
Xiaoxing Zhang
Yi Li
Dachang Chen
Publication date
17-07-2019
Publisher
Springer US
Published in
Adsorption / Issue 8/2019
Print ISSN: 0929-5607
Electronic ISSN: 1572-8757
DOI
https://doi.org/10.1007/s10450-019-00146-x

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