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

doi:10.1088/1674-1056/20/8/082101

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

Received: 06 October 2010
Revised: 13 April 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)

Fund: 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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Hu Ming(胡明), Zhang Jie(张洁), Wang Wei-Dan(王巍丹), and Qin Yu-Xiang(秦玉香) Ab-initio density functional theory study of a WO₃ NH₃-sensing mechanism 2011 Chin. Phys. B 20 082101

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

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