Reversible Hydrogen Storage Properties of Superalkali NLi₄‑Decorated Inorganic Graphenylene SiC.

ABSTRACT: Hydrogen energy has the potential to substitute for fossil-based energy; however, the primary challenge is its effective storage materials. Taking this into consideration, utilizing the quantum chemical methods, superalkali NLi₄-decorated inorganic graphenylene SiC (IGP-SiC) has been investigated to explore the reversible hydrogen storage at the GGA-PBE level. The binding energy of NLi₄ on the top of the hexagonal ring of IGP-SiC is observed to be -4.89 eV. NLi₄ binds strongly to the IGP-SiC monolayer via electronic charge redistribution, leading to the creation of a positive charge on Li atoms, which facilitates the adsorption of H₂ through orbital interactions and van der Waals forces. The 3NLi₄@IGP-SiC adduct can adsorb up to 45H

SUBMITTER: Ramchiary A 

PROVIDER: S-EPMC12902997 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature