Hydrogen storage on Li-decorated B4N: a first-principle calculation insight. (13th August 2021)

• Record Type: Journal Article
• Authors: Wei, Yuhua; Gao, Feng; Du, Jiguang; Jiang, Gang
• Is Part Of: Journal of physics. Volume 54:Number 44(2021)
• Publication Date: 2021-08-13
• Subjects: DFT -- Li-decorated B4N sheet -- hydrogen storage -- adsorption; Physics -- Periodicals; 530
• DOI: 10.1088/1361-6463/ac0fab
• Languages: English
• ISSNs: 0022-3727

Abstract

Abstract: The hydrogen storage performance of Li functionalized B4 N re-entrant honeycomb monolayer is investigated by using density functional theory calculations. The calculated results indicate that dispersed Li atoms can strongly bond with two N atoms with a large average binding energy. It is found that each Li atom on B4 N monolayer can capture up to four H2 molecules with a desirable average adsorption energy of 0.16 eV/H2 . In the fully loaded case, forming B32 N8 Li4 –16H2 compounds, the hydrogen storage density is up to 6.23 wt%. Ab initio molecular dynamics results manifest that Li-decorated B4 N has a good reversible adsorption performance on H2 molecules. The Bader charge and density of states analysis demonstrates that hydrogen molecules are physically adsorbed on the Li atoms via the electrostatic interactions. These findings suggest that Li decorated B4 N monolayer can be a very potential hydrogen storage material.