Computational Design of 3D Porous Aluminum Nitride Assembled From AlN‐Biphenylene Nanoribbons for Reversible Hydrogen Storage

Abstract Hydrogen fuel with zero CO 2 emission is of current interest for global carbon neutralization. In this study, a 3D porous aluminum nitride ( p ‐AlN) framework assemble from AlN‐biphenylene nanoribbons and investigate its performance in reversible hydrogen storage is presented. Using density functional theory (DFT), it is showed that the p ‐AlN is dynamically and thermally stable, and exhibiting a semiconductor nature with a bandgap of 3.57 eV. The adsorption energy of H 2 is in the range of −0.104 to −0.087 eV/H₂. According to ab initio molecular dynamics (AIMD) simulations, the H 2 molecules remain stable above liquid nitrogen temperature (77 K). The studied system offers gravimetric (volumetric) capacities of 4.95 wt.% (67.86 g L −1 ) at 77 K/35 bar, and 1.41 wt.% (18.71 g L −1 ) at 298 K/100 bar, as revealed by grand canonical Monte Carlo (GCMC) simulations based on force field parameters fitted from DFT results.