Toward analyzing some neutral and cationic boron-lithium clusters (B_xLi_yx=2-6; y=1,2) as effective hydrogen storage materials: a conceptual density functional study

Abstract

The ability of neutral and cationic B_xLi_y (x= 2-6; y = 1, 2) systems as effective hydrogen-trapping materials are investigated at the MP2 level of theory using the 6-311+G(d, p) basis set. The different conceptual DFT-based global and local reactivity descriptors and the associated electronic structure principles provide invaluable insights toward assessing the utility of the boron-lithium clusters in trapping molecular hydrogen. A consistent thermodynamic spontaneity of the allied H₂-binding reactions along with a favorable decrease in the average dissociative chemisorption energies invokes the plausible usage of these cluster motifs for hydrogen loading in practice.