First-principles investigation on extraction of lithium ion from monoclinic LiMnO2

Autor:	Gang Chen, Xing Meng, Zu-Fei Huang, Han-Zhuang Zhang, Deng-Pan Wang, Chunzhong Wang, Xing Ming
Rok vydání:	2009
Předmět:	Phase transition Materials science chemistry.chemical_element General Chemistry Electronic structure Crystal structure Condensed Matter Physics Ion Crystallography chemistry Octahedron Oxidation state General Materials Science Lithium Monoclinic crystal system
Zdroj:	Solid State Sciences. 11:271-274
ISSN:	1293-2558
DOI:	10.1016/j.solidstatesciences.2008.06.005
Popis:	Changes with Li extraction in the crystal structure and electronic structure of monoclinic LiMnO2 have been investigated by first-principle calculations using spin-polarized generalized gradient approximation method. It is found that the Li extraction has changed the oxidation state of Mn ion from 3+ to 4+ and thereby induced a phase transition from the monoclinic structure to rhombohedral symmetry, which opens channels for the migration of Mn ions from their own octahedral sites to the interlayer Li vacancies. It is the migration of Mn ions that responds for the phase transition to a spinel-like structure and the severe capacity loss during the electrochemical cycles of monoclinic LiMnO2.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c894d928189369f4bb17fe1bec313fe6 https://doi.org/10.1016/j.solidstatesciences.2008.06.005 Zobrazit plný text záznamu Full Text from ScienceDirect