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- W3194813982 abstract "This article illustrates the H 2 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 H 2 . • Lithiated Triazine isomers are found to be a promising hydrogen storage system. • Lithiated Triazine complexes are stabilized as a cation with retaining the aromaticity. • The complexes can trap a maximum of ten molecular hydrogens. • Molecular hydrogens are bound with quasi-molecular binding mode with average adsorption energy 0.60eV∼0.85eV, with high Gravimetric wt%. • The spontaneous hydrogen adsorption occurs at 200 K with ionic interaction between Li and H 2 ." @default.
- W3194813982 created "2021-08-30" @default.
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- W3194813982 date "2021-09-01" @default.
- W3194813982 modified "2023-09-25" @default.
- W3194813982 title "Comprehensive in silico study on lithiated Triazine isomers and its H2 storage efficiency" @default.
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- W3194813982 doi "https://doi.org/10.1016/j.jics.2021.100134" @default.
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