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Ab-initio density functional theory study of a WO3 NH3-sensing mechanism |
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| Authors: | Hu Ming Zhang Jie Wang Wei-Dan Qin Yu-Xiang |
| Affiliation: | School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China;School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China;School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China;School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China |
| Abstract: | WO3 bulk and various surfaces are studied by an ab-initio density functional theory technique. The band structures and electronic density states of WO3 bulk are investigated. The surface energies of different WO3 surfaces are compared and then the (002) surface with minimum energy is computed for its NH3 sensing mechanism which explains the results in the experiments. Three adsorption sites are considered. According to the comparisons of the energy and the charge change between before and after adsorption in the optimal adsorption site O_1c, the NH3 sensing mechanism is obtained. |
| Keywords: | WO3 density functional theory NH3 sensing density of state |
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