Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi₄: A First-Principles Study.

ABSTRACT: A two-dimensional graphene-like carbon nitride (g-CN) monolayer decorated with the superatomic cluster NLi₄ was studied for reversible hydrogen storage by first-principles calculations. Molecular dynamics simulations show that the g-CN monolayer has good thermal stability at room temperature. The NLi₄ is firmly anchored on the g-CN monolayer with a binding energy of -6.35 eV. Electronic charges are transferred from the Li atoms of NLi₄ to the g-CN monolayer, mainly due to the hybridization of Li(2s), C(2p), and N(2p) orbitals. Consequently, a spatial local electrostatic field is formed around NLi₄, leading to polarization of the adsorbed hydrogen molecules and further enhancing the electrostatic interactions between the Li atoms and hydrogen. Eac

SUBMITTER: Chen X 

PROVIDER: S-EPMC9964983 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature