Abstract
The formation of vacancies and the structural stability of layered lithium nickel oxide (LNO)-based cathode materials are investigated. The thermodynamic stability of oxygen and lithium vacancies and their most stable configurations are examined by first-principles density functional theory calculations. The underlying chemical mechanism is analyzed by a molecular orbital method. The weaker ionic bonding between Ni and O than between Co and O is found to be the main cause for the imperfect structure of LNO crystals. On the basis of these calculations, phase diagrams of the Li–(Ni,Co)–O system were simulated. The crystals containing vacancies are included as independent phases in the simulation. This approach enabled investigation of the relationship between the processing conditions and vacancy formation. The O and Li vacancy pairs are simulated to appear with high temperature processing. On the basis of the calculation of energy barriers, we speculate that these vacancy pairs provide an alternative migra...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
