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31 results on '"P. Rai"'

6. Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

Author

D. P. Rai, Shahid Sattar, P. K. Patra, and B. Chettri

Subjects
Materials science, Hydrogen, General Chemical Engineering, Bilayer, Diffusion, Binding energy, chemistry.chemical_element, Hexagonal boron nitride, General Chemistry, Article, Chemistry, Hydrogen storage, chemistry, Chemical physics, Desorption, Molecule, QD1-999
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.

Published
2021

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

Author

Amel Laref, P. K. Patra, B. Chettri, D. P. Rai, and Sunita Srivastava

Subjects
Range (particle radiation), Materials science, General Chemical Engineering, Bilayer, General Chemistry, Article, Hydrogen storage, symbols.namesake, Chemistry, Adsorption, Chemical physics, Desorption, Electric field, symbols, Molecule, van der Waals force, QD1-999
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.

Published
2021

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