title: A computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides.
abstract: An aromatic boron hydride B(3)H(3)(2-) 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 B(3)H(3)(2-) 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.
authors: Department of Chemistry, Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, West Bengal, India.
authors: Sudip
authors: S
authors: Pan
authors: Santanab
authors: S
authors: Giri
authors: Pratim K
authors: PK
authors: Chattaraj