Abstract:
The hydrogen trapping efficiency of a metal functionalized BN system at various high electron density sites
is studied using the first-principles conceptual density functional theory employing the M05-2X/6-311G+(d)
level of theory. Metals are functionalized at three regions of the BN system, namely borazine, having high
nucleus independent chemical shift values. H2 is trapped on the metal sites resulting in B3N3HXMi
Hm
clusters [M ¼ Li, Sc, Ti, V; X ¼ 3, 6; i ¼ 1–3; m up to 30]. Global reactivity attributes have been
computed, which obey maximum hardness and minimum electrophilicity principles. The adsorption
energy for physisorbed hydrogen is found to be low with Kubas–Niu interaction. Sc and Ti functionalized
systems exhibit a combination of the hydrogen chemisorption and physisorption phenomena with
storage capacity in the range 11.0–13.2 wt% hydrogen. These simple metal functionalized systems can
be building blocks for assembly into two dimensional sheet or a multidecker complex, making it a
potential hydrogen storage materia
