Exhausting resources of Lithium with increasing global energy demand calls for cost-effective, abundant and sustainable alternate for energy storage devices paving way to Sodium ion batteries. The low specific capacity in addition to sluggish kinetics of Na ion batteries hinders its commercialization in foreseeable future and thus the quest for efficient electrode material intensifies. Here, we present a 2 Dimensional planar lattice, N doped T-graphene, designed by nitrogen doping in T-graphene carbon skeleton providing multi functionality to the monolayer. Systematic theoretical calculations using VASP following Density Functional Theory are performed. The lattice falls in Pmm2 space group of orthorhombic crystal system. The thermal and dynamic stabilities of the monolayer are affirmed by AIMD simulations and phonon spectra respectively whereas the metallic character of N doped T-graphene is established by Density of States present at the Fermi level. Different competitive adsorption sites attributed by nitrogen doping in T-graphene carbon lattice are marked and studied for most favorable interactions between metal ion and monolayer. The quantitative and qualitative variations in charge densities owing to effective metal ion adsorption on monolayer surface are monitored. Moreover, the diffusion barrier of 0.5 eV evaluated for feasible transport of Na ion across the monolayer surface recognizes easy Na ion diffusivity leading to excellent charge/discharge rate kinetics. High storage capacity (754 mAhg<sup>-1</sup>) for sodiation of monolayer is achieved. Further, the evaluated voltage (0.26 V) lies in the range of 0.1-1 V enabling the practical potential of N doped T-graphene as an anode in rechargeable Na ion batteries.

Tuning the properties of T-graphene by nitrogen doping for anode in rechargeable Na ion batteries

ACS Fall 2021

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