High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations …
Based on density functional theory (DFT), we show 2D BC 6 N, in its pristine form, demonstrates a storage capacity of 11.11 wt% with a binding energy of 0.139 eV per H 2. At 1 atm pressure, the desorption occurs at temperatures above 118.23 °C, making the storage fully reversible at experimentally conceivable temperatures.