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Lithium-desorption mechanism in LiMn2O4, Li1.33Mn1.67O4, and Li1.6Mn1.6O4 according to precisely controlled acid treatment and density functional theory calculations

文献类型：期刊论文

作者Gao, Aolei1,2; Hou, Xinjuan1,2; Sun, Zhenhua1; Li, Shaopeng1; Li, Huiquan1,2; Zhang, Jianbo1
刊名JOURNAL OF MATERIALS CHEMISTRY A
出版日期2019-09-28
卷号7期号:36页码:20878-20890
ISSN号2050-7488
DOI10.1039/c9ta06080d
英文摘要Spinel-type lithium manganese oxides (LMOs) are the most promising lithium-adsorption materials. LMOs can be in the form of solid solutions of LiMn2O4, Li1.33Mn1.67O4, and Li1.6Mn1.6O4. However, uncertainty about the lithium-desorption mechanism restricts material development. The synthesis of intermediate products of spinel-type LMOs during acid treatment is important to investigate such a mechanism. In this work, precisely controlled acid treatment experiments were performed to successfully obtain the intermediate products of LiMn2O4, Li1.33Mn1.67O4, and Li1.6Mn1.6O4. For LiMn2O4, lithium was desorbed with the dissolution of manganese. For Li1.33Mn1.67O4 and Li1.6Mn1.6O4, the lithium-desorption mechanism was an ion-exchange reaction, where lithium ions (Li+) in the 8a sites were prioritized for the ion-exchange reaction compared with Li+ in the 16d sites. Density functional theory (DFT) calculation results confirmed the experimental results and explained that the prioritization of Li+ in the 8a sites arose from its lower reaction-energy barrier, thereby revealing that Li+ preferred to move to the nearest vacant 8a sites when lithium was desorbed because of the lower diffusion-energy barrier. This work is the first to clarify the lithium-desorption mechanism through experiments and DFT calculations, and thus lays a foundation for the further exploitation of LMOs.
WOS关键词JAHN-TELLER-DISTORTION ; ION-EXCHANGE ; MANGANESE OXIDES ; LOCAL-STRUCTURE ; STRUCTURE REFINEMENT ; PROTON INSERTION ; LI+ INSERTION ; SPINEL ; EXTRACTION ; RECOVERY
资助项目National Nature Science Foundation of China[U1810205] ; National Nature Science Foundation of China[51804293] ; Shanxi Province Coal Based Low-carbon Technology Major Projects[MC2016-05] ; Chinese Academy of Sciences[ZDRW-ZS-2018-1]
WOS研究方向Chemistry ; Energy & Fuels ; Materials Science
语种英语
WOS记录号WOS:000488618600044
出版者ROYAL SOC CHEMISTRY
资助机构National Nature Science Foundation of China ; Shanxi Province Coal Based Low-carbon Technology Major Projects ; Chinese Academy of Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/31251]  
专题中国科学院过程工程研究所
通讯作者Hou, Xinjuan; Li, Shaopeng; Li, Huiquan
作者单位1.Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100149, Peoples R China
推荐引用方式
GB/T 7714		 Gao, Aolei,Hou, Xinjuan,Sun, Zhenhua,et al. Lithium-desorption mechanism in LiMn2O4, Li1.33Mn1.67O4, and Li1.6Mn1.6O4 according to precisely controlled acid treatment and density functional theory calculations[J]. JOURNAL OF MATERIALS CHEMISTRY A,2019,7(36):20878-20890.
APA Gao, Aolei,Hou, Xinjuan,Sun, Zhenhua,Li, Shaopeng,Li, Huiquan,&Zhang, Jianbo.(2019).Lithium-desorption mechanism in LiMn2O4, Li1.33Mn1.67O4, and Li1.6Mn1.6O4 according to precisely controlled acid treatment and density functional theory calculations.JOURNAL OF MATERIALS CHEMISTRY A,7(36),20878-20890.
MLA Gao, Aolei,et al."Lithium-desorption mechanism in LiMn2O4, Li1.33Mn1.67O4, and Li1.6Mn1.6O4 according to precisely controlled acid treatment and density functional theory calculations".JOURNAL OF MATERIALS CHEMISTRY A 7.36(2019):20878-20890.

入库方式： OAI收割

来源：过程工程研究所

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