羟基化平板孔中水合钠离子去溶剂化的第一性原理计算

doi:10.11896/cldb.20110132

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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.

Key words： desolvation hydroxyl-flat pore hydrated sodium ion first-principles calculation

Published: 13 January 2022 Online: 2022-01-13

CLC number:

O641

Fund:This work was financially supported by the National Natural Science Foundation of China (51774175).

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	Articles by authors
	YANG Shaobin
	LIU Xueli
	ZHANG Xu
	TANG Shuwei

Cite this article:

YANG Shaobin,LIU Xueli,ZHANG Xu, et al. Insight into the Desolvation of Na^{+ with Water as a Solvent in Hydroxyl-flat Pores: a First Principle Calculation[J]. Materials Reports,
2022, 36(1): 20110132-7.}

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http://www.mater-rep.com/EN/10.11896/cldb.20110132 OR http://www.mater-rep.com/EN/Y2022/V36/I1/20110132

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