A DFT Investigation of Lithium Adsorption on Carbonaceous Compounds As a Potential Anode Material in Lithium-Ion Batteries

Li atom and Li+ ion adsorptions on carbonaceous compounds of four series i.e., C19H11 (denoted by R23), C25H13 (R34), C31H15 (R45), and C37H17 (R56), and derivatives were investigated using the B3LYP-D3/6-31+G(d,p) method. The thermodynamics of the Li atom and Li+ ion adsorptions on carbonaceous derivatives were obtained using frequency calculations at the same level of theory. The selectivity coefficients of Li in terms of the Li/Li+ suggested that R23U, R45U derivatives and their single and double C-vacancy such as [R23U+V-C](566), [R45U+V-C](65,666), [R45U+ 2 V-C](56,566) and [R45U+2V(C)](56,656) could be used as an anion in a Li-ion battery (LIB) but single C-vacancy defect R56U in form of [R56U+V-C](566)(,6)(66) could be used as the cathode in LIB. The Li/[R23U+V-C](566) derivative was suggested to be used as sensing materials for the electrical conductivity measurement of Li atoms. (C) 2022 Elsevier B.V. All rights reserved.