First Principles Calculation of CO and H-2 Adsorption on Strained Pt Surface

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概要

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• First principles calculations are carried out to analyze adsorption of CO and H2 molecules on a Pt (111) surface and the effect of surface strain on the adsorption energy. A CO molecule is more adsorptive on the Pt (111) surface than a H2 molecule under an ordinary condition. Surface expansion enhances CO poisoning on a Pt (111) surface. On the contrary, a compressive strain reduces adsorptive strength of a CO molecule. Similar tendency is also found in adsorption of a H2 molecule on the bridge, fcc-hollow, and hcp-hollow sites. However, H2 adsorption on the top site is less affected by the strain. As a consequence, the difference of adsorption energies between CO and H2 molecules becomes smaller when compressive strain is introduced into the Pt (111) surface. Based on thermodynamics, surface coverage ratio is quantitatively evaluated with taking into account the effect of surface strain and partial pressure of gas phase. It is revealed that compressive strain improves probability of H2 adsorption on Pt surface.

• Japan Institute of Metalsの論文
• 2008-11-01

著者

• Oba Fumiyasu

  Department Of Materials Science And Engineering Kyoto University

• KOYAMA Yukinori

  Department of Materials Science and Engineering, Kyoto University

• Matsunaga Katsuyuki

  Nanostructures Research Laboratory Japan Fine Ceramics Center

• Koyama Yukinori

  Department Of Materials Science And Engineering Kyoto University

• SAITO Yohei

  Department of Molecular Patho-Physiology, Faculty of Pharmaceutical Sciences, Tokyo University of Sc

• Saito Yohei

  Department Of Materials Science And Engineering Kyoto University

• KUWABARA Akihide

  Nanostructures Research Laboratory, Japan Fine Ceramics Center

• TANAKA Isao

  Nanostructures Research Laboratory, Japan Fine Ceramics Center

• Tanaka Isao

  Dep. Of Materials Sci. And Engineering Kyoto Univ.

• Kuwabara Akihide

  Nanostructures Research Laboratory Japan Fine Ceramics Center

• Saito Yohei

  Department Of Computer Science Tokyo Institute Of Technology

• Kuwabara Akihide

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

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