First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li{sub {ital x}} CoO{sub 2}
- National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
We present a first-principles technique for predicting the ordered vacancy ground states, intercalation voltage profiles, and voltage-temperature phase diagrams of Li intercalation battery electrodes. Application to the Li{sub x}CoO {sub 2} system yields correctly the observed ordered vacancy phases. We further predict the existence of additional ordered phases, their thermodynamic stability ranges, and their intercalation voltages in Li{sub x}CoO {sub 2}/Li battery cells. Our calculations provide insight into the remarkable electronic stability of this system with respect to Li removal: A rehybridization of the Co-O orbitals acts to restore charge to the Co site ({open_quotes}self-regulating response{close_quotes}), thereby minimizing the effect of the perturbation. {copyright} {ital 1998} {ital The American Physical Society}
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- DOE Contract Number:
- AC36-83CH10093
- OSTI ID:
- 639105
- Journal Information:
- Physical Review Letters, Vol. 81, Issue 3; Other Information: PBD: Jul 1998
- Country of Publication:
- United States
- Language:
- English
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