Abstract: Provided herein are the metalloborane compounds, MOF-metalloborane compositions, and hydrogen storage system used for high density hydrogen storage. The compounds and compositions may have the structure M2B6H6 or MOF-M2B6H6-dicarboxylic acid. Particularly the transition metal M may be titanium or scandium and the MOF may be MOF5. The hydrogen storage systems hydrogen absorbed to the metalloborane compounds or to the MOF-metalloborane compositions. Methods of storing hydrogen are provided comprising flowing or passing hydrogen gas for absorptive contact with the metalloborane compounds or to the MOF-metalloborane compositions. Also provided is a method for calculating the hydrogen storage capacity of a metalloborane is provided in which random sampling of the thermodynamic states of a two-system model of hydrogen in the presence of a metal organic framework-metalloborane crystal structure is used to calculate probability of hydrogen absorption.

Abstract: Provided herein are the metalloborane compounds, MOF-metalloborane compositions, and hydrogen storage system used for high density hydrogen storage. The compounds and compositions may have the structure M2B6H6 or MOF-M2B6H6-dicarboxylic acid. Particularly the transition metal M may be titanium or scandium and the MOF may be MOF5. The hydrogen storage systems hydrogen absorbed to the metalloborane compounds or to the MOF-metalloborane compositions. Methods of storing hydrogen are provided comprising flowing or passing hydrogen gas for absorptive contact with the metalloborane compounds or to the MOF-metalloborane compositions. Also provided is a method for calculating the hydrogen storage capacity of a metalloborane is provided in which random sampling of the thermodynamic states of a two-system model of hydrogen in the presence of a metal organic framework-metalloborane crystal structure is used to calculate probability of hydrogen absorption.