Insight into the Desolvation of Na+ with Water as a Solvent in Hydroxyl-flat Pores: a First Principle Calculation
YANG Shaobin1, LIU Xueli1, ZHANG Xu1,2, TANG Shuwei1
1 Materials Science and Engineering, Liaoning Technical University, Fuxin 123000, Liaoning, China 2 College of Mining, Liaoning Technical University, Fuxin 123000, Liaoning, China
Abstract: The desolvated behavior of hydrated sodium ion ([Na(H2O)]+) in hydroxyl-flat pore and the electronic properties of Na+ (after the desolvation of [Na(H2O)]+) in pores were explored by first-principles calculation. The results show that the fully and partially desolvated pore size increase after the flat pores by hydroxylation. The fully desolvated size of [Na(H2O)]+ in hydroxyl-pore is 4.6 , and partial desolvation occurs in the range of 4.6—4.8 in solutions. The most desovlated ions will be accommodated with the desolvated pore size increasing, therefore the capacitances of supercapacitor will be larger. It is found that the existence of hydroxyl does not hinder the diffusion of [Na(H2O)]+ from the calculation of diffusion properties of [Na(H2O)]+ in hydroxyl-flat pores and flat pores. Through the density of states (DOS), electron localization function (ELF) and electron density difference distributed graph analysis, the results show that the Na+ (after the desolvation of [Na(H2O)]+) is primary interaction with the O atom of groups in the pores rather than the C atoms in the plane of flat pore.
杨绍斌, 刘雪丽,张旭, 唐树伟. 羟基化平板孔中水合钠离子去溶剂化的第一性原理计算[J]. 材料导报, 2022, 36(1): 20110132-7.
YANG Shaobin, LIU Xueli, ZHANG Xu, TANG Shuwei. Insight into the Desolvation of Na+ with Water as a Solvent in Hydroxyl-flat Pores: a First Principle Calculation. Materials Reports, 2022, 36(1): 20110132-7.
[1] Yu Z, Tetard L, Zhai L, et al. Energy & Environmental Science, 2015, 8(3), 702. [2] Hu Q Z, Wang Y X, Chao H W. Modern Chemical Research, 2019, (2), 177(in Chinese). 胡勤政, 王英学, 曹宏伟. 当代化工研究, 2019, (2), 177. [3] Wakchaure V C, Kottaichamy A R, Nidhankar A D, et al. ACS Applied Energy Materials, 2020, 3(7), 6352. [4] Chen S, Wu B, Qian H, et al. Journal of Power Sources, 2019, 438, 227000. [5] Bissett M A, Kinloch I A, Dryfe R A W. ACS Applied Materials & Interfaces, 2015, 7(31), 17388. [6] Yu P, Zhang Z, Zheng L, et al. Advanced Energy Materials, 2016, 6(20), 1601111. [7] Zhang L, Liu L, Yu Y, et al. Journal of Materials Science Materials in Electronics, 2019, 30(4), 3316. [8] Chmiola J, Yushin G, Gogotsi Y, et al. Science, 2006, 313(5794), 1760. [9] Liang C, Guo S S, Jie S, et al. Nature, 2017, 550(7676), 380. [10] Liu J, Shi G, Guo P, et al. Physical Review Letters, 2015, 115(16), 164502. [11] Mariana, Zancan, Tonel, et al. Journal of Molecular Graphics & Modelling, 2019, 88, 121. [12] Wang D W, Sun C, Zhou G, et al. Journal of Materials Chemistry A, 2013, 1(11), 3607. [13] Xu B, Yue S, Sui Z, et al. Energy & Environmental Science, 2011, 4 (8), 2826. [14] Miao F, Wu W, Miao R, et al. Materials Express, 2017, 7(2), 151. [15] Zhang X, Yang S B, Shan X Y, et al. Physical Chemistry Chemical Physics, 2019, 21(42), 23697. [16] Kohn W, Sham L J. Physical Review, 1965, 140(4A), 1133. [17] Ma X, Hu J, Zheng M, et al. Applied Surface Science, 2019, 489(9), 684. [18] Payne M C, Arias T A, Joannopoulos J D. Reviews of Modern Physics, 1992, 64(4), 1045. [19] Segall M D, Lindan P J D, Probert M J, et al. Journal of Physics Condensed Matter, 2002, 14(11), 2717. [20] Schira R, Latouche C. New Journal of Chemistry, 2020, 44(27), 1. [21] Grimme S. Journal of Computational Chemistry, 2010, 27(15), 1787. [22] Long X, Chen J, Chen Y. Applied Surface science, 2016, 370(5), 11. [23] Musari A A, Joubert D P, Adebayo G A. Physica B: Condensed Matter, 2019, 552, 159. [24] Monkhorst H J, Pack J D. Physical Review B, 1976, 13(12), 5188. [25] Calborean A, Buimaga-Iarinca L, Graur F. Physica Scripta, 2015, 90(5), 055803. [26] Ghaderi N, Peressi M. Journal of Physical Chemistry C, 2010, 114(49), 21625. [27] Rabone J, Van Uffelen P. Journal of Nuclear Materials, 2015, 459, 30. [28] Yan J A, Chou M Y. Physical Review B: Condensed Matter, 2010, 82(12), 1303. [29] Yang S B, Shan X Y, Li S N, et al. Materials Reports B: Research Papers, 2019, 33(5), 1640(in Chinese). 杨绍斌, 单学颖,李思南,等.材料导报:研究篇,2019,33(5),1640. [30] Koumpouras K, Larsson J A. Journal of Physics: Condensed Matter, 2020, 32(31), 315502. [31] Dobrota A S, Pati I A, Skorodumova N V. Electrochimica Acta, 2015, 176, 1092.
渝公网安备50019002502923号 版权所有：《材料导报》编辑部
2022, Vol. 36 
