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Adsorption of O2, H2, CO, NH3, and NO2 on ZnO Nanotube: A Density Functional Theory Study
Abstract
Using density functional theory (DFT), we have investigated the structural and electronic properties of a prototype ZnO (6,0) zigzag single-walled nanotube (SWNT) with and without oxygen vacancy (V O ), as well as its potential application as a sensor for gas molecules O 2, H 2, CO, NH 3, and NO 2 . The DFT calculation shows that the defect-free ZnO (6,0) SWNT is semiconducting with a direct band gap larger than that of bulk ZnO. By introducing the V O defects, localized impurity states are induced above the valence band maximum while the Fermi level is lifted. As such, the defect-containing ZnO (6,0) SWNT becomes an n -type semiconductor. On the sidewall of a defect-free ZnO (6,0) SWNT, O 2 and H 2 molecules are physisorbed while CO, NH 3, and NO 2 are molecularly chemisorbed. With the V O defects, the binding interaction between gas molecules and the ZnO nanotube becomes stronger. The electron-donor molecules (CO and NH 3 ) tend to enhance the concentration of major carriers (electrons), whereas the electron-acceptor molecules (O 2 and NO 2 ) tend to reduce the concentration. Moreover, we find that O 2 and NO 2 can dissociate at the V O sites through filling the V O with one atomic O originated from the adsorbates. The dissociation of O 2 is exothermic and barrierless while the dissociation of NO 2 is also exothermic but entails a small activation barrier (0.49 eV).
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Metadata
- Authors
- An, W., Wu, X., & Zeng, X. C.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-03-25
- Volume
- 112
- Issue
- 15
- Pages
- 5747-5755
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2003673461
- Cited by
- 318
- References
- 26
- FWCI
- 7.24
- Type
- journal article
- Language
- en
- Open access
- closed
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