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 surf...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 Olc, the NH3 sensing mechanism is obtained.展开更多
基金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)+1 种基金Tianjin Natural Science Foundation,China (Grant No.09JCYBJC01100)the New Teacher Foundation of Ministry of Education,China (Grant No.200800561109)
文摘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 Olc, the NH3 sensing mechanism is obtained.
