Abstract
The hydrogen storage capacity of representative cuprated benzenes (C6H5Cu and 1,3,5-Cu3C6H3 molecules) has been investigated by DFT calculations and found to fulfill the US department of energy target requirements for low-cost hydrogen storage materials. A thorough analysis of the bonding Cu(η2-H2) interactions by a multitude of electronic structure calculation methods (natural bond orbital, AIM, electron localization function, reduced density gradient, and Sign(λ2(r))ρ(r) functions) showed that these interactions exhibit a mixed covalent-ionic character accompanied by weak intermolecular dispersion interactions as well.
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