Density functional theory study of the interaction of H2 with pure and Ti-doped WO3 (002) surfaces

doi:10.1088/1674-1056/21/2/023101

Abstract Density functional theory (DFT) calculations are conducted to explore the interaction of H₂ with pure and Ti-doped WO₃ (002) surfaces. Four top adsorption models of H₂ on pure and Ti-doped WO₃ (002) surfaces are investigated respectively, they are adsorption on bridging oxygen O_1c, absorption on plane oxygen O_2c, absorption on 5-fold W_5c (Ti), and absorption on 6-fold W_6c. The most stable and H₂ possible adsorption structure in the pure surface is H-end oriented to the surface plane oxygen O_2c site, while the favourable adsorption sites for H₂ in a Ti-doped surface is not only an O_2c site but also a W_6c site. The adsorption energy, the Fermi energy level E_F, and the electronic population are investigated and the H₂-sensing mechanism of a pure-doped WO₃ (002) surface is revealed theoretically: the theoretical results are in good accordance with our existing experimental results. By comparing the above three terms, it is found that Ti doping can obviously enhance the adsorption of H₂. It can be predicted that the method of Ti-doped into a WO₃ thin film is an effective way to improve WO₃ sensor sensitivity to H₂ gas.

Keywords: H₂ adsorption WO₃ (002) surface Ti-doped density functional theory

Received: 07 October 2011
Revised: 23 October 2011
Accepted manuscript online:

PACS:	31.10.+z	(Theory of electronic structure, electronic transitions, and chemical binding)
	21.60.De	(Ab initio methods)
	21.60.Jz	(Nuclear Density Functional Theory and extensions (includes Hartree-Fock and random-phase approximations))
	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), the Tianjin Key Research Program of Application Foundation and Advanced Technology, China (Grant No. 11JCZDJC15300), the Tianjin Natural Science Foundation, China (Grant No. 09JCYBJC01100), and the New Teacher Foundation of the Ministry of Education, China (Grant No. 200800561109).

Corresponding Authors: Hu Ming,huming@tju.edu.cn
E-mail: huming@tju.edu.cn

Cite this article:

Hu Ming(胡明), Wang Wei-Dan(王巍丹), Zeng Peng(曾鹏), Zeng Jing(曾晶), and Qin Yu-Xiang(秦玉香) Density functional theory study of the interaction of H₂ with pure and Ti-doped WO₃ (002) surfaces 2012 Chin. Phys. B 21 023101

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Density functional theory study of the interaction of H2 with pure and Ti-doped WO3 (002) surfaces

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Density functional theory study of the interaction of H₂ with pure and Ti-doped WO₃ (002) surfaces