Simulation of Spinel LiMn2O4 for Lithium Insertion/Extraction Based on Ion Exchange Mechanism
JI Zhiyong1,2, HUANG Zhihui1,2, YUAN Junsheng1,2, LI Fei1,2, ZHOU Junqi1,2
1 Engineering Research Center of Seawater Utilization of Ministry of Education, School of Marine Science and Engineering, Hebei University of Technology, Tianjin 300130; 2 National-Local Joint Engineering Laboratory of Chemical Energy Saving Process Integration and Resource Utilization, School of Chemical Engineering, Hebei University of Technology, Tianjin 300130
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.
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2017, Vol. 31 
