NLi4-decorated Irida-graphene for high-capacity hydrogen storage: A first-principles study

The hydrogen storage performance of Irida-graphene (IG) decorated with NLi 4 superalkali cluster is investigated using first-principles calculations. The NLi 4 cluster is stably anchored above the trigonal ring of IG with a high binding energy of −3.34 eV, transferring approximately 1.287 e of charge to IG and dispersing as Li ＋ on the substrate. H 2 molecules are adsorbed around the NLi 4 clusters via the polarization effect of the electrostatic field generated by Li + . (NLi 4 ) 4 -IG hydrogen storage system can adsorb up to 40 H 2 molecules, with an average adsorption energy of −0.20 eV and an ultrahigh hydrogen storage capacity of 9.78 wt%. At 300 K, the minimum pressure required for stable hydrogen adsorption is 4.9 bar. At 1 bar, the desorption temperature is 249 K. These results indicate that NLi 4 -decorated IG is expected to be an excellent candidate material for reversible hydrogen storage.