| Density functional theory study of NO2-sensing mechanisms of pure and Ti-dopedWO3 （002） surfaces |
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| 引用本文： | 胡明,王巍丹,曾晶,秦玉香.Density functional theory study of NO2-sensing mechanisms of pure and Ti-dopedWO3 （002） surfaces[J].中国物理 B,2011,20(10):102101-102101. |
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| 作者姓名： | 胡明 王巍丹 曾晶 秦玉香 |
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| 作者单位： | School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos. 60771019 and 60801018), Tianjin Key Research Program of Application Foundation and Advanced Technology, China (Grant No. 11JCZDJC15300), Tianjin Natural Science Foundation, China (Grant No. 09JCYBJC01100), and the New Teacher Foundation of the Ministry of Education, China (Grant No. 200800561109). |
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| 摘 要： |
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| 关 键 词： | 二氧化氮气体 密度泛函理论 表面特性 检测机制 吸附模型 Ti 感应 钛掺杂 |
| 收稿时间： | 2011-05-18 |
| 修稿时间： | 6/7/2011 12:00:00 AM |
Density functional theory study of NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces |
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| Hu Ming,Wang Wei-Dan,Zeng Jing and Qin Yu-Xiang.Density functional theory study of NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces[J].Chinese Physics B,2011,20(10):102101-102101. |
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| Authors: | Hu Ming Wang Wei-Dan Zeng Jing and Qin Yu-Xiang |
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| Institution: | 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 |
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| Abstract: | Density functional theory (DFT) calculations are employed to explore the NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces. When Ti is doped into the WO3 surface, two substitution models are considered: substitution of Ti for W6c and substitution of Ti for W5c. The results reveal that substitution of Ti for 5-fold W forms a stable doping structure, and doping induces some new electronic states in the band gap, which may lead to changes in the surface properties. Four top adsorption models of NO2 on pure and Ti-doped WO3 (002) surfaces are investigated: adsorptions on 5-fold W (Ti), on 6-fold W, on bridging oxygen, and on plane oxygen. The most stable and likely NO2 adsorption structures are both N-end oriented to the surface bridge oxygen O1c site. By comparing the adsorption energy and the electronic population, it is found that Ti doping can enhance the adsorption of NO2, which theoretically proves the experimental observation that Ti doping can greatly increase the WO3 gas sensor sensitivity to NO2 gas. |
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| Keywords: | adsorption Ti doping NO2-sensing density functional theory |
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