Abstract

PAN, Sudip; BANERJEE, Swastika  and  CHATTARAJ, Pratim K.. Role of Lithium Decoration on Hydrogen Storage Potential. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.229-240. ISSN 1870-249X.

Hydrogen storage potential of two sets of lithium containing systems, viz., Li-doped borazine derivatives and various bond-stretch isomers of Li₃Al₄^- is studied at the B3LYP/6-311+G(d) level of theory occasionally supplemented by the results from the associated MP2/6-31+G(d) calculations. Negative values of interaction energy, reaction enthalpy, reaction electrophilicity, and desorption energies for the gradual hydrogen-trapping processes justify the efficacy of these systems as the hydrogen storage material. Presence of Li as well as aromaticity improves the situation. Various conceptual density functional theory based reactivity descriptors like electronegativity, hardness, and electrophilicity and the associated electronic structure principles such as the principles of maximum hardness and minimum electrophilicity lend additional support.

Keywords : Hydrogen Storage; Conceptual DFT; Hardness; Electro-philicity; NICS; Aromaticity.

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