Preprints of the National Meeting of JWS
the national meeting 2008 spring
Session ID : 307
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Host: Japan Welding Society

Computational chemistry approach on the analysis of adsorption behavior of Pt and Cu atoms on the rutile-type TiO2 surface
*Wataru TAKAHARA, Masashi HAMADA, Fumiyoshi MINAMI
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Keywords: titaniumu dioxide, adsorption, platium and copper, doping, molecular orbital method
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Abstract
Adsorption behavior of Pt and Cu atoms is investigated by semi-empirical molecular orbital method. Both Pt and Cu atoms favor on site near at the bridging O atoms rather than the fivefold-coordinated Ti. Doping effect of TiO2 on the adsorption behavior of Cu is also studied for consideration of possibility of alternative Pt element by Cu.
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© 2008 by Japan Welding Society
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