Hexagonal boron nitride (h-BN) nanosheet as a potential hydrogen adsorption material: A density functional theory (DFT) study

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

“…Similar observation about the hollow hexagonal site being the probable site for hydrogen adsorption has been reported for graphene, h-BN nanosheet, and so forth. 27 We have not followed a fabrication process to build the reservoir of H 2 molecules into the h-BN bilayer, as there is no risk of clusterization of H 2 molecules at the surface or migration on the surface of host materials in the absence of decoration or doping with other atoms. Initially, all H 2 molecules were oriented parallel to the plane of the h-BN bilayer, and under optimization, some of the H 2 molecules tilted due to H 2 –H 2 self-interaction.…”

“…The hydrogen storage capacity is calculated in terms of gravimetric density using the following equation 27 , 45 where M H 2 is the atomic mass of H 2 , M BN is the atomic mass of the h-BN bilayer, and n denotes the number of adsorbed H 2 molecules.…”

“…Therefore, the estimation of the desorption temperature is important to release the hydrogen molecules fully from the host materials. The desorption temperature T D (K) of the H 2 molecules is computed using the following equation 27 where E ads , R = 8.31 J K –1 mol –1 , K B = 1.38 × 10 –23 J K –1 , Δ S = 75.44 J K –1 mol –1 , and P indicate average adsorption energy, gas constant, Boltzmann constant, and change in the H 2 entropy from gas to the liquid phase at the equilibrium pressure P = 1 atm, respectively.…”

“… 26 Chettri et al reported the most probable H 2 adsorption site to be a hollow site and maximum H 2 uptake capacity of the pristine h-BN monolayer to be 6.7 wt %, with an average adsorption energy of 0.13 eV/H 2 . 27 Hu et al performed a DFT-based comparative study for hydrogen storage properties of lithium-decorated h-BN/graphene hybrid domains and reported the gravimetric density up to 8.7 wt %. 20 Recently, Banerjee et al studied the 5.5–11.1% lithium fictionalized on the hydrogenated hexagonal boron nitride monolayer using DFT implemented in VASP.…”

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

“…Many other 2D materials such as Transition Metal dichalcogenides, transition metal carbides, graphitic carbon nitride and so forth, have drawn interest from researchers due to its unique structural, electronic, magnetic and optoelectronic properties [7–9]. Monolayer and Multilayer structures show interesting phenomena upon twisting, chemical functionalization, doping, variation of interlayer distance, varying the stacking sequence, applying electric field and so forth, [10–15]. Xian et al, on twisting and doping bilayer boron nitride could observe a superconducting behavior, that is, a transition from a large band gap semiconductor to a superconductor [16].…”