References
- Anonymous (2020). Co3O4 Crystal Structure – SpringerMaterials. Available at: https://materials.springer.com/isp/crystallographic/docs/sd_0311005 (accessed 11.12.20).
- Bard, A. J., Faulkner, L. R. (2002). Allen J. Bard and Larry R. Faulkner. Electrochemical Methods: Fundamentals and Applications, New York: Wiley, 2001, 2nd ed. Russ. J. Electrochem., 38, 1364–1365.10.1023/A:1021637209564
- Bothra, P., Pati, S. K. (2016). Activity of water oxidation on pure and (Fe, Ni, and Cu)-substituted Co3O4. ACS Energy Lett., 1, 858–862.10.1021/acsenergylett.6b00369
- Brillouin, L. (1930). Les électrons libres dans les métaux et le role des réflexions de Bragg. J. Phys. Radium, 1, 377–400.10.1051/jphysrad:01930001011037700
- Chen, J., Selloni, A. (2012). Water adsorption and oxidation at the Co3O4 (110) surface. J. Phys. Chem. Lett., 3, 2808–2814.10.1021/jz300994e
- Cook, T. R., Dogutan, D. K., Reece, S. Y., Surendranath, Y., Teets, T. S., Nocera, D. G. (2010). Solar energy supply and storage for the legacy and nonlegacy worlds. Chem. Rev., 110, 6474–6502.10.1021/cr100246c21062098
- Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., Sutton, A. P. (1998). Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Phys. Rev. B, 57, 1505–1509.10.1103/PhysRevB.57.1505
- García-Mota, M., Bajdich, M., Viswanathan, V., Vojvodic, A., Bell, A. T., Nørskov, J. K. (2012). Importance of correlation in determining electrocatalytic oxygen evolution activity on cobalt oxides. J. Phys. Chem. C, 116, 21077–21082.10.1021/jp306303y
- García-Mota, M., Vojvodic, A., Metiu, H., Man, I. C., Su, H. Y., Rossmeisl, J., Nørskov, J. K. (2011). Tailoring the activity for oxygen evolution electrocatalysis on rutile TiO2(110) by transition-metal substitution. Chem. Cat. Chem., 3, 1607–1611.10.1002/cctc.201100160
- Henkelman, G., Arnaldsson, A., Jónsson, H. (2006). A fast and robust algorithm for Bader decomposition of charge density. Comput. Materi. Sci., 36, 354–360.10.1016/j.commatsci.2005.04.010
- Hu, C., Zhang, L., Gong, J. (2019). Recent progress made in the mechanism comprehension and design of electrocatalysts for alkaline water splitting. Energy Environ. Sci., 12, 2620–2645.10.1039/C9EE01202H
- Kaptagay, G. A., Inerbaev, T. M., Akilbekov, A. T., Koilyk, N. O., Abuova, A. U., Sandibaeva, N. A. (2020). First principles modelling of the N-doped Co
0.5 -terminated (0 0 1) Co3 O4 surface. Nucl. Instrum. Meth. Phys. Res. Section B, 465, 11–14.10.1016/j.nimb.2019.11.012 - Kaptagay, G. A. A., Inerbaev, T. M. M., Mastrikov, Yu. A., Kotomin, E. A. A., Akilbekov, A. T. T. (2015). Water interaction with perfect and fluorine-doped Co
3 O4 (100) surface. Solid State Ionics, 277, 77–82.10.1016/j.ssi.2015.03.012 - Kaptagay, G. A. A., Mastrikov, Y. A. A., Kotomin, E. A. A. (2018). First-principles modelling of N-doped Co
3 O4 . Latv. J. Phys. Techn. Sci., 55, 36–42. - Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Phys. Rev., 140, A1133–A1138.10.1103/PhysRev.140.A1133
- Kresse, G., Furthmüller, J. (1996). Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci., 6, 15–50.10.1016/0927-0256(96)00008-0
- Kresse, G., Joubert, D. (1999). From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 59, 1758–1775.10.1103/PhysRevB.59.1758
- Liao, P., Keith, J. A., Carter, E. A. (2012). Water oxidation on pure and doped hematite (0001) surfaces: Prediction of Co and Ni as effective dop-ants for electrocatalysis. J. Amer. Chem. Soc., 134, 13296–13309.10.1021/ja301567f22788792
- Liu, L., Jiang, Z., Fang, L., Xu, H., Zhang, H., Gu, X., Wang, Y. (2017). Probing the crystal plane effect of Co3O4 for enhanced electrocatalytic performance toward efficient overall water splitting. ACS Appl. Mater. Interfaces, 9, 27736–27744.10.1021/acsami.7b0779328758720
- Man, I. C., Su, H. Y., Calle-Vallejo, F., Hansen, H. A., Martínez, J. I., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., N¸rskov, J. K., Rossmeisl, J. (2011). Universality in oxygen evolution electrocatalysis on oxide surfaces. Chem. Cat. Chem., 3, 1159–1165.10.1002/cctc.201000397
- Monkhorst, H. J., Pack, J. D. (1976). Special points for Brillouin-zone integrations. Phys. Rev. B., 13, 5188–5192.10.1103/PhysRevB.13.5188
- Ohnishi, C., Asano, K., Iwamoto, S., Chikama, K., Inoue, M. (2007). Alkali-doped Co3O4 catalysts for direct decomposition of N2O in the presence of oxygen. Catalysis Today,120, 145–150.10.1016/j.cattod.2006.07.042
- Perdew, J. P., Burke, K., Ernzerhof, M. (1996). Generalized gradient approximation made simple. Phys. Rev. Lett., 77, 3865–3868.10.1103/PhysRevLett.77.386510062328
- Reier, T., Oezaslan, M., Strasser, P. (2012). Electrocatalytic oxygen evolution reaction (OER) on Ru, Ir, and Pt catalysts: A comparative study of nanoparticles and bulk materials. ACS Catalysism,2, 1765–1772.10.1021/cs3003098
- Valdés, Á., Qu, Z. W., Kroes, G. J., Rossmeisl, J., Nørskov, J. K. (2008). Oxidation and photo-oxidation of water on TiO2 surface. J. Phys. Chem. C, 112, 9872–9879.10.1021/jp711929d
- Wang, Z., Liu, H., Ge, R., Ren, X., Ren, J., Yang, D., Zhang, L., Sun, X. (2018). Phosphorus-doped Co3O4 nanowire array: A highly efficient bifunctional electrocatalyst for overall water splitting. ACS Catalysis, 8, 2236–2241.10.1021/acscatal.7b03594
- Wang, Z., Xu, W., Chen, X., Peng, Y., Song, Y., Lv, C., Liu, H., Sun, J., Yuan, D., Li, X., Guo, X., Yang, D., Zhang, L. (2019). Defect-rich nitrogen doped Co3O4 /C porous nanocubes Enable high-efficiency bifunctional oxygen electrocatalysis. Adv. Funct. Mater., 29, 1902875.
- Xu, L., Wang, Z., Wang, J., Xiao, Z., Huang, X., Liu, Z., Wang, S. (2017). N-doped nanoporous Co3O4 nanosheets with oxygen vacancies as oxygen evolving electrocatalysts. Nanotechnology, 28, 165402.10.1088/1361-6528/aa638128319036
- Xu, Y., Zhang, F., Sheng, T., Ye, T., Yi, D., Yang, Y., Liu, S., Wang, X., Yao, J. (2019). Clarifying the controversial catalytic active sites of Co3O4 for the oxygen evolution reaction. J. Mater. Chem. A, 7, 23191–23198.10.1039/C9TA08379K
- Yu, M., Trinkle, D. R. (2011). Accurate and efficient algorithm for Bader charge integration. J. Chem. Phys., 134, 064111.10.1063/1.355371621322665
- Zasada, F., Piskorz, W., Cristol, S., Paul, J.-F., Kotarba, A., Sojka, Z. (2010). 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, 114, 22245–22253.10.1021/jp109264b