A single tiny Tin(O2)n cluster decorated an ultra- small boron nitride nanotube for hydrogen storage material: A density functional theory study

The adsorption of hydrogen (H-2) on tiny titanium dioxide Ti-n(O-2)(n )clusters where n = 1, 2 and 3 decorated a (5, 5) ultra-small boron nitride nanotube (BNNT) is studied theoretically using the density functional theory calculation. Ti-n(O-2)(n)/BNNT is very stable and it can hold a large number of H-2 molecules while maintaining its stability. That H(2 )adsorption on Ti-n(O-2)(n)/BNNT/BNNT shifts the geometry of Ti-n(O-2)(n)/BNNT as the number of H-2 molecules adsorbed on its surface increased. For example, the bond between N-O increases while the bond between the H atoms in the H-2 molecules shortens. Furthermore, the local density of states (LDOS), crystal orbital overlaps population (COOP), and charge distribution analysis all confirm that H-2 formed a bond with TiO2/BNNT. Thus, we can conclude that Ti-n(O-2)(n)/BNNT is a promising material for hydrogen storage. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

This study investigates the adsorption behavior of hydrogen on tiny titanium dioxide clusters decorated on ultra-small boron nitride nanotubes using density functional theory calculations. The results show that Ti-n(O-2)(n)/BNNT is a stable material that can adsorb a large number of H-2 molecules. Additionally, the adsorption of H-2 causes a shift in the geometry of Ti-n(O-2)(n)/BNNT.