期刊
CHEMISTRY OF MATERIALS
卷 27, 期 16, 页码 5550-5561出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.5b01674
关键词
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资金
- EPSRC [EP/L000202]
- Office of Science and Technology through EPSRC's High End Computing Programme
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012583]
- Geoffrey Moorhouse Gibson Studentship in Chemistry from Trinity College Cambridge
- EPSRC [EP/L000202/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L000202/1] Funding Source: researchfish
The migration mechanism associated with the initial layered-to-spinel transformation of partially delithiated layered LiMnO2 was studied using hybrid eigenvector-following coupled with density functional theory. The initial part of the transformation mechanism of Li0.5MnO2 involves the migration of Li into both octahedral and tetrahedral local minima within the layered structure. The next stage of the transformation process involves the migration of Mn and was found to occur through several local minima, including an intermediate square pyramidal MnO5 configuration and an independent Mn3+ to Mn2+ charge-transfer process. The migration pathways were found to be significantly affected by the size of the supercell used and the inclusion of a Hubbard U parameter in the DFT functional. The transition state searching methodology described should be useful for studying the structural rearrangements that can occur in electrode materials during battery cycling, and more generally, ionic and electronic transport phenomena in a wide range of energy materials.
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