Abstract
Li2MnO3 component plays a key role in Li-rich Mn-based layered materials (mLi2MnO3·nLiMO2, M = Mn, Ni, Co, etc.) for achieving unusually high lithium storage capacity. However, detailed lithium storage mechanism in Li2MnO3, such as structure evolution and charge compensation are still not very clear. In this work, the redox mechanism, the delithiation process, the kinetics of lithium diffusion, and the oxygen stability of Li2MnO3 are investigated through density functional calculations. The ground-state Li/vacancy configurations of Li2–xMnO3(0 ≤ x ≤ 1) at five Li concentrations are determined, from which the delithiation potential is calculated as ∼4.6 V vs Li+/Li, and the charge compensation during Li removal is contributed mainly by oxygen. According to the Li/vacancy configuration in each ground state, the sequence of lithium removal is suggested from an energetic view. Both the Li+ in the lithium layer and in the transition-metal layer can be extracted. The first-principles molecular dynamics (FPMD) s...
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.
