Ultrahigh hydrogen storage capacity of holey graphyne

Abstract Holey graphyne (HGY), a novel two-dimensional (2D) single-crystalline carbon allotrope, was recently synthesized by Castro–Stephens coupling reaction. The naturally existing uniform periodic holes in the 2D carbon–carbon network demonstrate its promising potential energy storage. Herein, we conduct density functional theory (DFT) calculation and ab initio molecular dynamics simulations (AIMD) to predict H storage properties of single-layer HGY sheet modified Li metal atoms. DFT calculations that atoms can bind strongly without forming clusters, each atom anchor four 2 molecules with an average adsorption about ?0.22 eV/H . largest capacity doped reach as high 12.8 wt%, showing Li/HGY complex is ideal material at ambient conditions. In addition, investigate polarization mechanism media find originates from electric field induced both ionic weak polarized molecules. Finally, desorption adsorbed thoroughly investigated using kinetic AIMD method.