A single tiny Tin(O2)n cluster decorated an ultra-small boron nitride nanotube for hydrogen storage material: A density functional theory study |
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| Affiliation: | 1. Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Jalan Prof. Dr. Hamha Air Tawar Barat, Padang, 25171, Indonesia;2. Research Center for Nanoscience and Nanotechnology, Universitas Negeri Padang, Jalan Prof. Dr. Hamka Air Tawar Barat, Padang, 25171, Indonesia;3. Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha No. 10 Lb. Siliwangi, Bandung, 40132, Indonesia |
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| Abstract: | The adsorption of hydrogen (H2) on tiny titanium dioxide Tin(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. Tin(O2)n/BNNT is very stable and it can hold a large number of H2 molecules while maintaining its stability. That H2 adsorption on Tin(O2)n/BNNT/BNNT shifts the geometry of Tin(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 Tin(O2)n/BNNT is a promising material for hydrogen storage. |
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| Keywords: | Ultra-small boron nitride nanotube Tiny titanium dioxide cluster Hydrogen storage Density functional theory |
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