Open AccessEnhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field
Author(s) -
B. Chettri,
P. K. Patra,
Sunita Srivastava,
A. Laref,
D. P.
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c03154
Subject(s) - electric field , bilayer , hydrogen storage , desorption , van der waals force , materials science , adsorption , analytical chemistry (journal) , hydrogen , chemistry , chemical physics , molecule , physics , membrane , organic chemistry , biochemistry , quantum mechanics
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.