| Theoretical study of NO adsorbed on the surface of TiO_2(110) cluster model |
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| 作者姓名： | 汪洋 YANAGISAWA Yasunori |
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| 作者单位： | Institute of Metal Materials，Zhejiang University，Hangzhou 310027，China，Department of Materials Science，Nara University of Education，Takabatake-cho，Nara 630-8528，Japan |
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| 摘 要： | INTRODUCTION The adsorption of gas molecules on metals,metal oxides or alloys had been researched widelyto find a solution for the problem of air pollution(Davies and Craig Jr., 2003; Yanagisawa, 1996;Tominaga et al., 1999). NO could be adsorbed onthe particle surface and desorbed as N2 from thesurface by temperature programmed desorption(TPD) (Davies and Craig Jr., 2003; Yanagisawa,1996). The calculation of cluster model was estab-lished with molecular orbital (MO) theory (Ry…
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Theoretical study of NO adsorbed on the surface of TiO_2(110) cluster model |
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| WANG Yang YANAGISAWA Yasunori.Theoretical study of NO adsorbed on the surface of TiO_2(110) cluster model[J].Journal of Zhejiang University Science,2004(8). |
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| Authors: | WANG Yang YANAGISAWA Yasunori |
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| Institution: | WANG Yang YANAGISAWA Yasunori2 |
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| Abstract: | The chemisorption properties of N18O adsorption on TiO2(110) surface were investigated by experimental and theoretical methods. The results of temperature programmed desorption (TPD) indicated that the temperatures of the three desorption peaks of the main N2 molecules were at (low) temperature of 230 K, 450 K, and (high) temperature of 980 K. This meant that N18O decomposed and recombined during the process of N2 desorption after N18O was exposed. Analysis of the stable combination and orbital theory calculation of the surface reaction of NO adsorption on the TiO2(110) cluster model showed that there was clear preference for the Ti-NO orientation. |
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| Keywords: | Adsorption TPD Cluster model Molecular orbital theory calculation |
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