| Theoretical Studies of H＿2O Adsorption on Pure and Pt Loading TiO＿2（Rutile）（110） Surfaces |
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| 引用本文： | XU Wei-xing￣*,Schierbaum,K. D. and Goepel,W..Theoretical Studies of H＿2O Adsorption on Pure and Pt Loading TiO＿2（Rutile）（110） Surfaces[J].高等学校化学研究,1995,11(3):219-227. |
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| 作者姓名： | XU Wei-xing￣* Schierbaum K. D. and Goepel W. |
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| 作者单位： | Departnient of Chenzistry，Hanjing University，Manjing，210008 ; Institute of Physical andTheoretical Cheniistry，Tuebingen University，Germany |
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| 摘 要： | ＴｈｅｏｒｅｔｉｃａｌＳｔｕｄｉｅｓｏｆＨ＿２ＯＡｄｓｏｒｐｔｉｏｎｏｎＰｕｒｅａｎｄＰｔＬｏａｄｉｎｇＴｉＯ＿２（Ｒｕｔｉｌｅ）（１１０）ＳｕｒｆａｃｅｓＸＵＷｅｉ－ｘｉｎｇ￣＊，Ｓｃｈｉｅｒｂａｕｍ，Ｋ．Ｄ．ａｎｄＧｏｅｐｅｌ，Ｗ．（Ｄｅｐａｒｔ...
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| 收稿时间： | 1994-08-01 |
Theoretical Studies of H_2O Adsorption on Pure and Pt Loading TiO_2 (Rutile) (110) Surfaces |
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| XU Wei-xing,Schierbaum,K. D.,Goepel,W..Theoretical Studies of H_2O Adsorption on Pure and Pt Loading TiO_2 (Rutile) (110) Surfaces[J].Chemical Research in Chinese University,1995,11(3):219-227. |
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| Authors: | XU Wei-xing Schierbaum K D Goepel W |
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| Institution: | 1. Department of Chemistry, Nanjing University, Nanjing, 210008;
2. Institute of Physical and Theoretical Chemistry, Tuebingen University, Germany |
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| Abstract: | he binding energy, density of states were calculated for H_2O adsorption on aseries of model clusters , such as , etc- using Gaussian90(ab initio) program. Based on the calculation results , the behaviour of water ad-sorption on these clusters is discussed. It was found that H_2O is adsorbed chemical-ly on TiO_2(1 10) surface(binding energy : 2. 7 eV-4. 7 eV) and Pt loading can pro-mote the water adsorption process and the hole trapping in the adsorbed water. Thesimple one-step kinetic mechanism is proposed for the water cleavage on TiO_2 underirradiation. |
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| Keywords: | Adsorption Surface Cluster |
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