Carbon doping of B6N6 monolayer can improve its hydrogen storage performance effectively: A theoretical study

Hydrogen storage in Li decorated and defective pentaoctite phosphorene: A density functional theory study

“…The van der Waals forces were corrected through DFT-D2 framework [54]. The wave functions are truncated at a cut-off of 60 Ry and 480 Ry is used for charge density cut-off 1e 5 Ry is used as convergence threshold for the total energy of the system for SCF calculations. Brillouin zone integration was performed using Monkhorst-Pack grid with 9 × 7 × 1 k-points [45,55].…”

“…Molecular hydrogen storage over nanomaterials is one of the sought after solutions for hydrogen energy. The US Department of Energy (DOE) target is set at 5.5 -9.5 % gravimetric density by 2025 and a binding energy between physiosorption and chemisorption [4][5][6]. Nazir et al [7] reviewed the challenges and state of the art in H2 storage and outlook toward H2 based green energy.2D materials have propelled a wide attention in design and synthesis from several novel elements since the grand arrival of graphene.…”

“…A wide variety of monoelemental 2D materials have been thoroughly scrutinized for their application in molecular hydrogen storage, for example, carbon allotropes [3,[8][9][10][11][12], allotropes of phosphorous [13][14][15][16][17][18], allotropes of boron [19][20][21][22][23], silicene and germanene [2,24,25] etc. Apart from monoelemental 2D materials, different dielemental 2D materials have been considered for hydrogen storage, for example, Boron Nitride [26][27][28], Boron sulfide [29], Zinc oxide [30], magnesium hydride [31], Beryllium polynitrides [32], Boron/Carbon nitride [5,33] etc. Generally, pristine materials exercise poor interaction with the H2 molecules resulting in weak binding energy that is unsuitable for reversible hydrogen storage [4,33].…”