CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H2O Molecules
Duan, MY; Shi, GS(石国升); Wang, CL(王春雷); Zhou, LP; Chen, XR; Fang, HP(方海平)
2012
Source PublicationCOMMUNICATIONS IN THEORETICAL PHYSICS
ISSN0253-6102
Volume58Issue:2
AbstractWe have studied the property of single-walled ZnO nanotubes with adsorbed water molecules, and theoretically designed a new sensor for detecting water molecules using single-walled ZnO nanotubes using a combination of density functional theory and the non-equilibrium Green's function method. Details of the geometric structures and adsorption energies of the H2O molecules on the ZnO nanotube surface have been investigated. Our computational results demonstrate that the formation of hydrogen bonding between the H2O molecules and the ZnO nanotube, and adsorption energies of the H2O molecules on the ZnO nanotube are larger than the adsorption energies of other gas molecules present in the atmospheric environment. Moreover, the current-voltage curves of the ZnO nanotube with and without H2O molecules adsorbed on its surface are calculated, the results of which showed that the H2O molecules form stable adsorption configurations that could lead to the decrease in current. These results suggest that the single-walled ZnO nanotubes are able to detect and monitor the presence of H2O molecules by applying bias voltages.
Language英语
Funding Project应物所项目组
WOS IDWOS:000307583500018
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13083
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Duan, MY,Shi, GS,Wang, CL,et al. A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H2O Molecules[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2012,58(2).
APA Duan, MY,Shi, GS,Wang, CL,Zhou, LP,Chen, XR,&Fang, HP.(2012).A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H2O Molecules.COMMUNICATIONS IN THEORETICAL PHYSICS,58(2).
MLA Duan, MY,et al."A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H2O Molecules".COMMUNICATIONS IN THEORETICAL PHYSICS 58.2(2012).
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