Lithium Adsorption on Hexagonal Boron Nitride Nanosheet Using Dispersion-Corrected Density Functional Theory Calculations

Abstract

Single lithium (Li) atom adsorption behavior on hexagonal boron nitride (h-BN) nanosheet was investigated using the first-principles density functional theory (DFT) with the semi-empirical Grimme DFT-D2 approach, which allows a description of London dispersive interaction. The single Li atom was found to be strongly physisorbed on the h-BN nanosheet with dispersion-corrected DFT calculation, while a very weak bonding, close to non-bonding, between the adsorbed Li and h-BN was calculated with conventional DFT calculation. Through analyzing the charge density and the electron density of states of the Li/h-BN system, our calculations demonstrate that the dispersion-corrected DFT calculations give more reasonable predictions for a weakly-bonded adsorption system than conventional DFT calculations, which are unable to precisely describe the system due to absence of a dispersive interaction description.