Recent advances in magnesium hydride for solid-state hydrogen storage by mechanical treatment: A DFT study

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

“…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].…”

DFT study on the electronic, structure, magnetic and optical properties of TiO2 anatase

“…The physico-chemical properties of materials can be determined experimentally, for example by X-ray defraction (XRD), infrared spectroscopy (IR), UV-Visible spectroscopy and other methods of material characterization [10,11], or therapeutically, among the most advanced theoretical methods is density functional theory (DFT) [12]. One of the software packages using DFT is CASTEP (Cambridge Serial Total Ennery Package Software) [13], which provides information on total energies, forces and stresses exerted on an atomic system, as well as the calculation of optimal geometry, band structures, optical spectra and elastic constants.…”