http://pucir.inflibnet.ac.in:8080/jspui/handle/123456789/1044 2026-04-30T05:54:58Z http://pucir.inflibnet.ac.in:8080/jspui/handle/123456789/1048 Title: Enhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field Authors: Rai, Dibya Prakash 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 Eads of 0.223 eV/H2. The desorption temperature to remove the adsorbed H2 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 Eads lies in the range of 0.223−0.846 eV/H2 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. 2021-08-12T00:00:00Z http://pucir.inflibnet.ac.in:8080/jspui/handle/123456789/1046 Title: Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A FirstPrinciples Study Authors: Rai, Dibya Prakash Abstract: Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the cavity for potential H2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications. 2021-10-20T00:00:00Z