First Principles Identification of Electrode Materials for Li Ion Battery

Abstract

Li-ion batteries are utilized in large scale in the portable device and other house newlinehold electronic application, but LIBs suffer from the low gravimetric energy density newlinelimit its utilization on the large scale in the electrical vehicles. Still, the major challenge newlineis to replacing the low specific capacity graphite anode material with higher energy newlinedensity hybrid or mixed anode material became the extensive research interest. In this newlinethesis, we have shown the advantage of mixed anode material over low specific newlinecapacity issue of layered materials, high volume expansion in alloy and high operating newlinevoltage issue of conversion anode materials. Also, we have compared the structural newlineand electrochemical properties of mixed anode with commercial graphite anode newlinematerial. The correct ratio of C3N and graphene layers helps to enhances the newlineelectrochemical properties of lightweight C3N-ML. The equal ratio distributions of newlineC3N and graphene layers builds a superior anode material as compare to existing C3NML newlineand graphene-ML. The unequal charge transfer on Li intercalation to C3N layer newlinedecides the operating voltage and specific capacity of C3N/graphene mixed anode. newlineThe pz (and#960;) and py (and#963;) electron decides the charge transfer properties and band newlineoccupancy in borophosphene and graphene based mixed anode, resultant Li require newlinelow diffusion barrier energy than graphite. In BP-ML/graphene based mixed anode newlinelow diffusion barrier energy helps in fast charging and discharging process of LIB. newlineThe synergetic effect of localized and#960;-electron of alloy-based Si-ML and de-localized and#960;- newlineelectron of graphene layer helps in storing more number of Li to the host structure. newlineWe have confirmed the minor structural distortion during Li intercalation and deintercalation newlinecyclic process. To store more number of Li during discharge process, a newlineLi rich cathode electrode is required. among different categories of cathode material, newlinepolyanion-based cathode materials are more stable. In our work, we have chosen newlineLi3V2(PO4)3 polyanion structure, which can deliver 4.8