Enhanced H₂ Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field

Abstract

Lightweight two-dimensional materials are being studied for hydrogen storage applications due to their large surface area. The characteristics of hydrogen adsorption on the h-BN bilayer under the applied electric field were investigated. The overall storage capacity of the bilayer is 6.7 wt % from our theoretical calculation with E ads of 0.223 eV/H 2 . The desorption temperature to remove the adsorbed H 2 molecules from the surface of the h-BN bilayer system in the absence of an external electric field is found to be ∼176 K. With the introduction of an external electric field, the E ads lies in the range of 0.223–0.846 eV/H 2 and the desorption temperature is from 176 to 668 K. Our results show that the external electric field enhances the average adsorption energy as well as the desorption temperature and thus makes the h-BN bilayer a promising candidate for hydrogen storage.

Bilayer Heterostructure of Boron Nitride and Graphene for Hydrogen Storage: A First-Principles Study

“…On investigating the optimized structure upon single hydrogen insertion, interlayer distance expands from 3.47 → 4.34 Å. Such expansion in interlayer distance upon hydrogen molecule adsorption inside the cavity was also observed in bilayer boron nitride. ,, …”

“…The preferred hexagonal site has also been verified from the available literature on the monolayer and bilayer hexagonal boron nitride systems. 34,91,94 The average adsorption energy [E ads (eV/H 2 )] are computed using the following equation:…”

Materials Research Directions Towards a Green Hydrogen Economy: A Review

“…The theoretically calculated overall storage capacity of the bilayer is 6.7 wt % with Eads of 0.223 eV/H2. 112 TiO2-coated boron nitride nanofibers showed improved morphology, surface area and hydrogen storage. 113 In a recent study, alkali-earth metal (Be, Mg and Ca) encapsulated Al12N12 nanoclusters have been considered for hydrogen storage via adsorption and demonstrated: an increase in adsorption energy when compared to untreated Al12N12 and H2-Al12N12 and a decrease in the HOMO-LUMO energy gap.…”

Materials Research Directions Toward a Green Hydrogen Economy: A Review

“…Theoretical studies of hydrogen adsorption on the pristine bilayer hexagonal boron nitride (h-BN) show a trend of decreasing binding energies and desorption temperatures that is useful for potential H 2 storage. The calculated overall storage capacity of the h-BN is 6.7 wt % with E ads of 0.223 eV/H 2 . Studies of heat treatment effects on TiO 2 -coated boron nitride nanofibers revealed that the highest hydrogen adsorption occurred at room temperature …”

“…The calculated overall storage capacity of the h-BN is 6.7 wt % with E ads of 0.223 eV/H 2 . 123 Studies of heat treatment effects on TiO 2 -coated boron nitride nanofibers revealed that the highest hydrogen adsorption occurred at room temperature. 124 Recently, aluminum nitride nanoclusters have been investigated for hydrogen storage.…”