Theoretical study of TPDH graphene as an anode for Lithium ion batteries

Juan Rafael Gomez Quispe, runo Bueno Ipaves Nacimento, Pedro Alves da Silva Autreto Universidade Federal do ABC

Graphene allotropes, characterized by 2D structures composed of non hexagonal carbon rings, constitute a distinctive class of materials with electronic and mechanical properties distinct from conventional graphene. These diverse carbon rings, encompassing tetragonal, pentagonal, hexagonal, etc., confer unique characteristics such as semiconductor behavior and enhanced elasticity [1]. Moreover, these materials showcase high porosity and unconventional ionic diffusion pathways, inf luenced by the varied carbon ring configurations, rendering them particularly applicable as anode materials in lithium ion batteries [2]. The emergence of these unprecedented properties in graphene allotropes opens avenues for exploration across diverse fields, including electronics, catalysis, energy storage, and lithium ion batteries. In this study, we investigate the potential of TPDH graphene, a recently discovered graphene allotrope featuring C4, C5, C6, and C10 carbon rings, as an anodic material in lithium ion batteries [3]. Em ploying density functional theory calculations implemented in the SIESTA software, our findings reveal that lithium adsorption occurs with energies comparable to graphite, while the structural integrity of TPDH graphene remains unchanged without significan t deformation. The calculated theoretical specific capacity, determined as 1116 mAhgr 1, along with diffusion barriers akin to graphite, underscores the promise of TPDH graphene as a compelling candidate for anodic materials in lithium ion batteries due to its semi metallic properties. References: