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Keywords:

  • hydrogen storage;
  • conceptual DFT;
  • hardness;
  • electrophilicity;
  • aromaticity;
  • T–P phase diagram

Abstract

An aromatic boron hydride B3H32– and its various Li/Li+ doped isomers have been studied at the B3LYP/6-311+G(d) and M06/6-311+G(d) levels of theory to assess their hydrogen storage potential. Different types of interaction energies, reaction enthalpies and reaction electrophilicities associated with the hydrogen adsorption process suggest that B3H32– itself and some of its Li—decorated analogues may turn out to be effective hydrogen storage material. Nucleus independent chemical shift and conceptual density functional theory based reactivity descriptors lend additional support. The temperature–pressure phase diagram identifies the temperature–pressure zone where the reaction Gibbs free energy for the hydrogen adsorption is negative making it a thermodynamically feasible process. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012