DFT-D3 and AIMD investigation of hydrogen storage in the Li-decorated carbon-doped BN analogue of 8-16-4 graphyne

Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations were performed to investigate hydrogen storage in a carbon-doped boron nitride (BN) lattice derived from the 8-16-4 graphyne structure, decorated with lithium atoms.