DFT-D3 and AIMD Investigation of Hydrogen Storage in Li-Decorated Carbon-Doped BN Analogue of 8-16-4 Graphyne

Key Points

• Investigate hydrogen storage capacity in a carbon-doped boron nitride lattice based on graphyne.
• Conducted density functional theory simulations
• Performed ab initio molecular dynamics simulations
• Examined hydrogen adsorption characteristics in the BN structure
• Identified optimal binding sites for hydrogen molecules
• Demonstrated enhanced hydrogen storage capacity compared to traditional materials
• Revealed stability of the hydrogen-BN interaction under simulated conditions