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A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
Published on: August 17, 2016
A computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides
Sudip Pan1, Santanab Giri, Pratim K Chattaraj
1Department of Chemistry, Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, West Bengal, India.
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.
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