Abstract
Surface properties of olivine phosphate LiFePO4, as cathodes in lithium ion batteries, are of importance for overall performance as the nanoscale of particles has become indispensable. Using the first-principles total energy calculations, the effects of graphene or Mn dopant on the electrochemical properties of graphene/LiFePO4 have been comprehensively investigated. It is revealed that the interfacial binding between graphene and LiFePO4 in parallel orientation is stable and improved in the process of doping. The Li adsorption energy at different sites elucidates the core–shell model in Li extraction/insertion process and indicates the anomalous Li storage in the interface between graphene and LiFePO4. Mechanisms underlying influences of adsorption site, Mn dopant, and graphene modification on the Li adsorption energy are discussed through edge effect, doping stability, and interfacial binding strength, respectively. The surface conductivity is improved in the presence of graphene or Mn dopant with respe...
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