A single tiny Tin(O2)n cluster decorated an ultra-small boron nitride nanotube for hydrogen storage material: A density functional theory study. (12th August 2022)

• Record Type: Journal Article
• Authors: Jonuarti, Riri; Suprijadi,
• Is Part Of: International journal of hydrogen energy. Volume 47:Number 69(2022)
• Page Start: 29907
• Page End: 29914
• Publication Date: 2022-08-12
• Subjects: Ultra-small boron nitride nanotube -- Tiny titanium dioxide cluster -- Hydrogen storage -- Density functional theory; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2022.06.307
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: The adsorption of hydrogen (H2 ) on tiny titanium dioxide Ti n (O2 ) 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 (O2 ) n /BNNT is very stable and it can hold a large number of H2 molecules while maintaining its stability. That H2 adsorption on Ti n (O2 ) n /BNNT/BNNT shifts the geometry of Ti n (O2 ) n /BNNT as the number of H2 molecules adsorbed on its surface increased. For example, the bond between N–O increases while the bond between the H atoms in the H2 molecules shortens. Furthermore, the local density of states (LDOS), crystal orbital overlaps population (COOP), and charge distribution analysis all confirm that H2 formed a bond with TiO2 /BNNT. Thus, we can conclude that Ti n (O2 ) n /BNNT is a promising material for hydrogen storage. Highlights: Ti n (O2 )n is strongly adsorbed on the surface of a (5, 5) BNNT and stable. Ti n (O2 )n /BNNT can hold a large number of H2 molecules, while maintaining its stability. The interaction between H2 and Ti n (O2 )n/BNNT produces a quite strong bond. Ti n (O2 )n /BNNT has possibility to be used as the hydrogen storage.