ENERGY EFFICIENCY OF THE FLUORINE-DOPED Co3O4 (100) SURFACE FOR WATER DISSOCIATION
Abstract
We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co3O4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co3O4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.
About the Authors
G. A. Kaptagay
Kazakh State Women’s Teacher Training University
Kazakhstan
Kazakhstan
PhD doctor, senior lecturer
Almaty
Yu. A. Mastrikov
Institute of Solid State Physics, University of Latvia
Latvia
Latvia
PhD doctor, Leading Researcher
Riga
B. Kerimbek
Kazakh State Women’s Teacher Training University
Kazakhstan
Kazakhstan
Master of specialty 6M011000- Physics
Almaty
References
1. 1 Li L., Seng K.H., Chen Z., Guo Z., Liu H. Self-assembly of hierarchical star-like micro/nanostructures and their application in lithium ion batteries. // Nanoscale. – 2013. – Vol. 5, № 5. – P.1922-1928.
2. Xiaowei X., Yong L., Zhi-Quan L., Masatake H., Wenjie S. Low-temperature oxidation of CO catalysed by Co3O4 nanorods // Nature. – 2009. – Vol. 458. – P.746-749.
3. Ohnishi C., Asano K., Iwamoto S., Chikama K., Inoue M. Alkali-doped Co3O4 catalysts for direct decomposition of N2O in the presence of oxygen // Catalysis Today. − 2007. – Vol. 120. − P.145-153.
4. Hamdani M., Singh R.N., Chartier P. Co3O4 and Co-Based Spinel Oxides Bifunctional Oxygen Electrodes // Int. J. Electrochem. Sci. – 2010. – Vol. 5. – P.556-577.
5. Koza J.A., He Z., Miller A.S., Switzer J.A. Electrodeposition of Crystalline
6. 3О Со A Catalyst for the Oxygen Evolution Reaction // Chem. Mater. – 2012. – Vol. 24. – P.3567-3573.
7. Ария С.М., Семенов И.Н. Краткое пособие по химии переходных элементов. Ленинград, 1972. – 140 с.
8. Wang M., Chen Q. Experimental and Theoretical Investigations on the Magnetic-Field-Induced Variation of Surface Energy of Co3O4 Crystal Faces // J. European journal of Chemistry. – 2007. – Vol. 18. – P.2255-2263.
9. L.Xu et al. N-doped nanoporous Co3O4 nanosheets with oxygen vacancies as oxygen evolving electrocatalysts // Nanotechnology. – 2017. - Vol. 28. – P.165402 (8pp).
10. G. Kresse, D. Joubert, Phys. Rev. B 59 (1999) 558-561.
11. G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169-11186.
12. P.E. Bloch, Phys. Rev. B 50 (1994) 17953-17959.
13. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865-3868.
14. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 13 (1976) 5188-5192.
15. M. Methfessel, A. T. Paxton, Phys. Rev. B 40 (1989) 3616-3621.
16. Kaptagay G.A., Inerbaev T.M., Mastrikov Yu.A., Kotomin E.A., Akilbekov A.T. Water interaction with perfect and fluorine-doped Co3O4 (100) surface // Solid State Ionics. – 2015.
17. Zasada F., Piskorz W., Cristol S., Paul J.-F., Kotarba A., Sojka Z. Periodic density functional theory and atomistic thermodynamic studies of cobalt spinel nanocrystals in wet environment: molecular interpretation of water adsorption equilibria // J. Phys. Chem.C. – 2010. – Vol. 114. – P.22245-22253.
18. Man I.C., Su H.-Y., Calle-Vallejo F., Hansen H.A., Martínez J.I., Inoglu N.G., Kitchin J., Jaramillo T.F., Nørskov J.K., Rossmeisl J. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces // ChemCatChem. – 2011. – Vol. 3. – P.1159-1165.
Review
For citations:
Kaptagay G.A., Mastrikov Yu.A., Kerimbek B. ENERGY EFFICIENCY OF THE FLUORINE-DOPED Co3O4 (100) SURFACE FOR WATER DISSOCIATION. Bulletin of Kazakh National Women's Teacher Training University. 2018;(3):46-53.
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