Comprehensive in silico study on lithiated Triazine isomers and its H2 storage efficiency

This article illustrates the H2 trapping potential of Li doped tri heteroatomic six-membered aromatic Triazine isomers. The Li doped Triazine isomers are stabilized as a cation with retaining the aromaticity. The first principle calculation reveals that Li doped Triazine isomers can trap a maximum of ten molecular hydrogens in quasi-molecular binding mode with average adsorption energy ranges from 0.60 ​eV ~ 0.85 ​eV with high Gravimetric wt%. To know the binding character, bond nature, and adsorption spontaneity we have studied the electron density-based descriptors, and effect of temperature respectively. The study reveals that spontaneous hydrogen adsorption occurs at 200 ​K temperature with ionic interaction between Li and H2.