Conceptualized simulation for templating carbon based nano structures for li-ion batteries: A DFT investigation

Abstract

CNT (10, 0) is carbon nanotube; Graphene is a 2-dimensional carbon allotrope being light weight and Chitosan is a linear polysaccharide. In this work, detailed analysis of the above three stated compounds as anode for lithium-ion batteries is stated. The density function theory (DFT) computations were used to carry out the investigation of the above stated compound as anode materials for the lithium-ion batteries. The analysis shows that Graphene and Chitosan are highly favorable to be used as anodes materials for the lithium-ion batteries. The results show that the Vcell of Graphene and Chitosan when they are used as an anode for lithium-ion batteries are extremely higher as compared to CNT (10, 0) at 5.632 Volts, 4.719 Volts and 1.22 Volts, respectively.