High capacity reversible hydrogen storage by metallo-carbohedrenes: An ab initio molecular dynamics simulation study

Here, we report a hydrogen storage material based on partially hydrogenated metallo-carbohedrene (Ti8C12H12) cluster using an ab-initio molecular dynamics simulation study. The effective storage capacity of the partially hydrogenated metallo-carbohedrene with reversible adsorption-desorption behavior is estimated to be 10.96 wt. % albeit total hydrogen loading capacity of 15.06 wt. % for an isolated Ti8C12 cluster. On the basis of the results, it is inferred that the partially hydrogenated metallocarbohedrenes are very promising high capacity reversible hydrogen storage materials.