基于离子交换机理的尖晶石型LiMn2O4脱/嵌锂模拟*

doi:10.11896/j.issn.1005-023X.2017.012.027

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Abstract Basing on the mechanism of ion exchange and according to the structure data of LiMn₂O₄ in the inorganic crystal structure database (ICSD), the crystal structures of LiMn₂O₄, HMn₂O₄ and λ-MnO₂ were established and optimized by the CASTEP module of Materials Studio software. The process of extracting lithium with ionic sieve was spontaneous and endothermal, which was preliminary verified through comparing the system energy, cell parameters, and bond length and angels of LiMn₂O₄ and HMn₂O₄ crystal structures. Active atom positions and migration trajectories of H and Li were simulated in LiMn₂O₄ and HMn₂O₄ crystal structure through adding H/Li. It was shown that Li or H at 8a site had strong ionicity, and O-H bond formed between the H replacing Li and the O neighboring 8a site in tetrahedron. The average O-H bond length was 0.098 9 nm. Furthermore, there was a ten-dency that H was substituted by Li in 8a-16c-8a channel crystal model, which was the process of lithium extraction from solution. The results had a certain guiding significance for further study of extracting lithium mechanism in lithium ionic sieve.

Key words： spinel ionic sieve extracting lithium ion exchange simulation

Published: 08 May 2018

CLC number:	O641
	TB39

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	Articles by authors
	JI Zhiyong
	HUANG Zhihui
	YUAN Junsheng
	LI Fei
	ZHOU Junqi

Cite this article:

JI Zhiyong,HUANG Zhihui,YUAN Junsheng, et al. Simulation of Spinel LiMn₂O₄ for Lithium Insertion/Extraction Based on Ion Exchange Mechanism[J]. Materials Reports, 2017, 31(12): 131-135.

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http://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2017.012.027 OR http://www.mater-rep.com/EN/Y2017/V31/I12/131

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