中国物理B ›› 2011, Vol. 20 ›› Issue (8): 82101-082101.doi: 10.1088/1674-1056/20/8/082101

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Ab-initio density functional theory study of a WO3 NH3-sensing mechanism

胡明, 张洁, 王巍丹, 秦玉香   

  1. School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China
  • 收稿日期:2010-10-06 修回日期:2011-04-13 出版日期:2011-08-15 发布日期:2011-08-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 60771019 and 60801018), Tianjin 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 Ministry of Education, China (Grant No. 200800561109).

Ab-initio density functional theory study of a WO3 NH3-sensing mechanism

Hu Ming(胡明)†, Zhang Jie(张洁), Wang Wei-Dan(王巍丹), and Qin Yu-Xiang(秦玉香)   

  1. School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China
  • Received:2010-10-06 Revised:2011-04-13 Online:2011-08-15 Published:2011-08-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 60771019 and 60801018), Tianjin 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 Ministry of Education, China (Grant No. 200800561109).

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摘要： 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.

关键词: WO3, density functional theory, NH3 sensing, density of state

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 O1c, the NH3 sensing mechanism is obtained.

Key words: WO3, density functional theory, NH3 sensing, density of state

中图分类号:  (Ab initio methods)

  • 21.60.De
21.60.Jz (Nuclear Density Functional Theory and extensions (includes Hartree-Fock and random-phase approximations)) 31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding)