Density functional theory study of NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces

doi:10.1088/1674-1056/20/10/102101

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 W_6c and substitution of Ti for W_5c. 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 O_1c 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.

Keywords: adsorption Ti doping NO₂-sensing density functional theory

Received: 18 May 2011
Revised: 07 June 2011
Accepted manuscript online:

PACS:	21.60.De	(Ab initio methods)
	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)
	07.07.Df	(Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing)

Fund: 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).

Cite this article:

Hu Ming(胡明), Wang Wei-Dan(王巍丹), Zeng Jing(曾晶), and Qin Yu-Xiang(秦玉香) Density functional theory study of NO₂-sensing mechanisms of pure and Ti-doped WO₃ (002) surfaces 2011 Chin. Phys. B 20 102101

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Density functional theory study of NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces

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Density functional theory study of NO₂-sensing mechanisms of pure and Ti-doped WO₃ (002) surfaces