Aromatic N-Heterocyclic superalkali M@C4H4N2 complexes (M=Li, Na, K); A promising potential hydrogen storage system (original) (raw)

Journal of the Indian Chemical Society, 2021

Abstract

Abstract In search of a potential hydrogen storage material, we have used three different aromatic N-heterocyclic systems; Pyrazine, Pyrimidine, and Pyridazine. The alkali (Li, Na, and K) metallated heterocyclic systems (M@C4H4N2) are stabilized as cation found to be superalkali with a vertical electron affinity ranges from 4.42 to 3.97 ​eV. First principle calculations reveal that M@heterocylclic systems can adsorb up to 10–18H2 molecules with gravimetric wt% of 17. It has been observed that all the trapping process belongs to physisorption as H2 are almost in a molecular form with a slight increase in bond length. Binding energy values favor gradual H2 adsorbtion. Superalkali nature is gradually increasing upon the increasing number of H2 molecules but attains a constant value after certain numbers. Among three isomers Pyrazine, Pyrimidine, and Pyridazine, Li@Pyrazine complex is found to be the most suitable for H2 storage.

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