The application of graphyne and its boron nitride analogue in Li-ion batteries

• Published in: Computational and theoretical chemistry 2021-06, Vol.1200, p.113243, Article 113243
• Main Authors: Ghiasi, Reza, Ahraminejad, Mina, Mohtat, Bita
• Format: Article
• Language: English
• Subjects: Adsorption; Graphyne; Li-ion batteries (LIB); Shubin Liu's energy decomposition analysis (EDA-SBL)
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2021.113243

[Display omitted] •Li and Li+ adsorptions on the graphyne and its BN analogues explored.•The stability of the isomers were studied at the B3LYP-D3/6-311G(d,p) level of theory.•EDA-SBL is used to study the source of energy different between various isomers.•Both atomic and cationic lithium are preferentially adsorbed on a selected.•The magnitude order of the cell voltage in LIBs is: G-I-BN > G-II-BN > G-II > G-I. We discovered Li and Li+ adsorptions on graphyne and its BN analogues to survey their potential function as an anode in Li-ion batteries (LIBs), utilizing the computations of density functional theory. In B3LYP-D3/6-311G(d,p) level of theory, the stability of feasible isomers of one of the systems were surveyed. For studying the source of energy among multiple isomers of studying complexes, Shubin Liu's energy decomposition analysis (EDA-SBL) is utilized. Considering the results, we can deduce atomic and cationic lithium are preferentially adsorbed on a chosen nanostructures so that the Li+ adsorption is so stronger compared to Li adsorption. The computed ΔEint values were indicated the significant interaction between two fragments in I-isomer. These values were between −7.44 to −74.71 kcal/mol in the studied systems. As an anode in LIBs, the magnitude order of the cell voltage of nanostructures is as follows: G-I-BN > G-II-BN > G-II > G-I.