Abstract
The surface geometrical and electronic structure of LiMn2O4 (001) are investigated via a density functional approach within the spin-dependent generalized gradient approximation (GGA). Large relaxations perpendicular to the (001) plane of surface and subsurface atoms are observed, which is partly responsible for the Mn dissolution problem of the material when used as cathode material for lithium ion batteries. Because of the surface effect, only Mn3+ ions are observed at the LiMn2O4 (001) surfaces, which is very active for the disproportionation reaction occurs at the electrode/electrolyte interface. The calculated results are also in good agreements with experimental observations.
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.
