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We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard- U approach and statistical thermodynamics.Using accurate DFT+ U calculations, we have shown that bulk Co ions denote charges in value 0.017 – 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25%, (2) structure forn = 12.5% and structure for (1) structure.

Carrying out joint activities in order to obtain a widely used adsorbent – activated carbon. A carbonization tube in a tube furnace made of stainless steel at a temperature of 500°C, and activation of a carbonizate carried out by steam at a temperature of 800°C. The influence of the ratio of the initial components of the raw material (husk:oil sludge) on the properties of the product was studied. Husk:oil sludge is 9:1 (by weight), respectively. Indicators such as water adsorption activity, total owner volume and bulk figure were studied. The microstructure of the obtained activated carbon was studied on a scanning electron microscope. 9: 1 corresponds to activated carbon brand DAK. References [1] Kinle H., Bader Je. Aktivnye ugli i ih promyshlennoe primenenie. L.: Himija, 1984. 216 p. [2] Arezou Niksiar, Bahram Nasernejad. Activated carbon preparation from pistachio shell pyrolysis and gasification in a spouted bed reactor // Biomass and Bioenergy. 2017. Vol. 106. P. 43-50. DOI: 10.1016/j.biombioe.2017.08.017. [3] Yeru Liang, Chen Yang, Hanwu Dong, Wenqi Li, Hang Hu, Yong Xiao, Mingtao Zheng, Yingliang Liu. Facile Synthesis of Highly Porous Carbon from Rice Husk // ACS Sustainable Chem. Eng., Just Accepted Manuscript. 2017. Vol. 5, N. 8. P. 7111-7117. DOI: 10.1021/acssuschemeng.7b01315. [4] Wenli Zhang, Nan Lin, Debo Liu, Jinhui Xu, Jinxin Sha, Jian Yin, Xiaobo Tan, Huiping Yang, Haiyan Lu, Haibo Lin. Direct carbonization of rice husk to prepare porous carbon for supercapacitor applications // Energy. 2017. Vol. 128. P. 618-625. DOI: 10.1016/j.energy.2017.04.065. [5] Pred.patent RK №15933. Sposob poluchenija karbonizirovannogo sorbenta dlja izvlechenija zolota iz rastvorov / Mansurov Z.A., Mansurova R.M., Nikolaeva A.F., Vasil'ev D.G.; data opubl. 15.07.2005. Bjul. №7. [6] Patent RF №2315712 na izobretenie. Sposob poluchenija aktivirovannogo uglja iz othodov sel'skogo hozjajstva / Hoang Kim Bong, Timofeev V.S., Tjomkin O.N., Gafarov I.G., Timoshenko A.V., Artamonova T.V., Gorbacheva O.V., Kol'vah I.P., Mishulin G.M., Shhepakin M.B., Kozhura E.A., Haziev R.M., Vatolin A.K.; data opubl. 27.01.2008. [7] Patent RF №2527221 na izobretenie. Sposob poluchenija aktivnogo uglja iz rastitel'nyh othodov / Muhin V.M., Voropaeva N.L., Karpachev V.V., Harlamov S.A., Spiridonov Ju.Ja., Gur'janov V.V., Dmitrjakova E.E.; data opubl. 27.08.2014. [8] Aworn A. Preparation of CO2 activated carbon from corncob for monoethylene glycol adsorption / A. Amphol, T. Paitip, N. Woranan // Colloids and Surfaces A: Physicochem and Eng. Asp. 2009. Vol. 333. Is. 1-3. P. 19-25. [9] Chang Ch-F. Effects of Burn-off and Activation Temperature on Preparation of Activated Carbon from Corn Cob Agrowaste by CO2 and Steam / Ch-F. Chang, Ch-Y. Chang, W-T. Tsai // Journal of Colloid and Interface Science. 2000. Vol. 232, N 1. 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A study of the factors affecting the removal of humic acid by activated carbon prepared from biomass material // Colloids and Surfaces A: Physicochemical and Engineering Aspects. 2004. Vol. 235, N 1-3. P. 1-10. DOI: 10.1016/j.colsurfa.2003.12.020. [14] Mohamed M.M. Acid dye removal: comparison of surfactant-modified mesoporous FSM-16 with activated carbon derived from rice husk // Journal of Colloid and Interface Science. 2004. Vol. 272, N 1. P. 28-34. DOI: 10.1016/j.jcis.2003.08.071. [15] Rahman I.A. Saad B., Shaidan S., Sya Rizal E.S. Adsorption characteristics of malachite green on activated carbon derived from rice husks produced by chemical–thermal process // Bioresource Technology. 2005. Vol. 96, N 14. P. 1578-1583. DOI: 10.1016/j.biortech.2004.12.015. [16] Kennedy L.J., Vijaya J.J., Sekaran G. Effect of Two-Stage Process on the Preparation and Characterization of Porous Carbon Composite from Rice Husk by Phosphoric Acid Activation // Ind. Eng. Chem. Res. 2004. Vol. 43, N 8. 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We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. Using accurate DFT+U calculations, we have shown that bulk Co ions denote charges in value 0.017 – 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n=25%, (2) structure for n=12.5% and structure for (1) structure.

We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co 3 O 4 (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 Co 3 O 4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.

Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

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