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Ab initio Studies on Li 4+ x Ti 5 O 12 Compounds as Anode Materials for Lithium‐Ion Batteries
Author(s) -
Zhong Zhiyong,
Ouyang Chuying,
Shi Siqi,
Lei Minsheng
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800333
Subject(s) - lithium (medication) , materials science , intercalation (chemistry) , ab initio , anode , electronic structure , ab initio quantum chemistry methods , ion , metal , crystallography , inorganic chemistry , chemistry , computational chemistry , molecule , electrode , metallurgy , medicine , organic chemistry , endocrinology
The structural and electronic properties of Li 4+ x Ti 5 O 12 compounds (with 0≤ x ≤6)—to be used as anode materials for lithium‐ion batteries—are studied by means of first principles calculations. The results suggest that Li 4 Ti 5 O 12 can be lithiated to the state Li 8.5 Ti 5 O 12 , which provides a theoretical capacity that is about 1.5 times higher than that of the compound lithiated to Li 7 Ti 5 O 12 . Further insertion of lithium species into the Li 8.5 Ti 5 O 12 lattice results in a clear structural distortion. The small lattice expansion observed upon lithium insertion (about 0.4 % for the lithiated material Li 8.5 Ti 5 O 12 ) and the retained [Li 1 Ti 5 ] 16d O 12 framework indicate that the insertion/extraction process is reversible. Furthermore, the predicted intercalation potentials are 1.48 and 0.05 V (vs Li/Li + ) for the Li 4 Ti 5 O 12 /Li 7 Ti 5 O 12 and Li 7 Ti 5 O 12 /Li 8.5 Ti 5 O 12 composition ranges, respectively. Electronic‐structure analysis shows that the lithiated states Li 4+x Ti 5 O 12 are metallic, which is indicative of good electronic‐conduction properties.