A theoretical first principles computational investigation into the potential of aluminum-doped boron nitride nanotubes for hydrogen storage

Ultra-high reversible hydrogen storage capacity of the Li4B2cluster: a quantum chemical study

“…12,13 This triggers a new area of research on hydrogen storage materials which is established on the convenient interaction of H 2 molecules with host materials and satisfies the criteria of the United States Department of Energy of 5.5 (wt%) storage of hydrogen. 14,15 Many experimental and theoretical investigations have been performed on the storage of H 2 using different metal-based hydrides, metal organic frameworks (MOFs), nanotubes, etc. to date.…”

Hydrogen molecule adsorption on pristine and selected‐elements (periods 2‐4)‐doped armchair (5,5) and zigzag (10,0) beryllium oxide nanotubes as hydrogen storage materials

“…One and two hydrogen molecules were found to be chemically adsorbed on the Pt‐doped BNNT and the single Pt decorated BNNT, respectively 20 . The hydrogen adsorption on the Al‐doped zigzag and armchair BNNTs was investigated and their potential capacity to adsorb hydrogen was found 21 . The seven hydrogen molecules per Ce atom of the Ce‐doped BNNT and 5.68 wt% H 2 stored in the Ce 3 /BNNT system were indicated 22 .…”

“…Since the single-walled carbon nanotube (SWCNT), which consists of hexagonal rings of carbon atoms, was discovered, 1 hydrogen adsorptions on pristine, 2 defect 3 SWCNTs and their derivatives as Eu-, 4 Ce-, 5 Nadoped, 6 and Ti-, [7][8][9] and Pt-decorated 10 SWCNTs were studied for their hydrogen storage properties. Explorations for hydrogen storage materials, the adsorption of hydrogen molecule on the boron nitride nanotubes (BNNTs), [11][12][13][14][15][16][17] defective, 18 C-, 19 Pt-, 20 Al-doped, 21 and Ce-doped, 22 Rh-, Ni-, and Pd-functionalized, 23 and Pt- 20 and Ti-decorated 24,25 BNNTs were investigated. The physisorption of hydrogen molecules on BNNT was found to be favorable energetically than on the SWCNT.…”

“…20 The hydrogen adsorption on the Al-doped zigzag and armchair BNNTs was investigated and their potential capacity to adsorb hydrogen was found. 21 The seven hydrogen molecules per Ce atom of the Ce-doped BNNT and 5.68 wt% H 2 stored in the Ce 3 /BNNT system were indicated. 22 The hydrogen capacities for Rh-, Ni-, and Pd-functionalized BNNTs as efficient hydrogen storage were predicted.…”

Effect of Mono-Vacant Defects on the Adsorption Properties of Deep Eutectic Solvents onto Hexagonal Boron-Nitride Nanoflakes

“…7b Our recent work in computationally examining doped boronnitride as a hydrogen-storage material looked at the different topologies available in boron nitride nanotubes and their potential for changing hydrogen capacity as a function of aluminum doping. 10 However we did not consider the defects, nor has any other computational study into boron nitride doping for hydrogen storage. However, before examining that challenge, we wanted to investigate the interaction of DES with the defects that occur in boron nitride during preparation.…”