期刊
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
卷 41, 期 5, 页码 838-842出版社
ELSEVIER
DOI: 10.1016/j.physe.2008.12.018
关键词
Nanotube; TiO2; First principles; Electronic properties; Hydrogen storage
资金
- Ministry of Education of China [NCET06-0281]
- Chinese Postdoctoral Science Foundation [20060400289, 20070421052]
- National Natural Science Foundation of China [90606002, 10874052]
- Foundation for the Author of National Excellent Doctoral Dissertation of China (FANEDD) [200421]
- Programs Foundation of Education Ministry of China [20070141026]
Structural and electronic properties of single-walled TiO2 nanotubes were investigated using density-functional theory. The strain energies were computed as a function of tube diameter and the small-sized nanotubes are less stable than the large-diameter ones. All TiO2 nanotubes are semiconductors with indirect bandgaps independent of the tube chirality. The bandgaps of those nanotubes slightly increase with increase in tube diameter, and they are higher than that of the bulk TiO2 solid. The hydrogen-storage capacity for a selected TiO2 nanotube is 3.2 wt% with the binding energy of 0.05 eV per H-2 molecule. (C) 2009 Elsevier B.V. All rights reserved.
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