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Volume 152, 2011
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A computational investigation of H2adsorption and dissociation on Au nanoparticles supported on TiO2 surface

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Abstract

The specific role played by small gold nanoparticles supported on the rutile TiO2(110) surface in the processes of adsorption and dissociation of H2 is discussed. It is demonstrated that the molecular and dissociative adsorption of H2 on Aun clusters containing n = 1, 2, 8 and 20 atoms depends on cluster size, geometry structure, cluster flexibility and the interaction with the support material. Rutile TiO2(110) support energetically promotes H2 dissociation on gold clusters. It is demonstrated that the active sites towards H2 dissociation are located at corners and edges on the surface of the gold nanoparticle in the vicinity of the support. The low coordinated oxygen atoms on the TiO2(110) surface play a crucial role for H2 dissociation. Therefore the catalytic activity of a gold nanoparticle supported on the rutile TiO2(110) surface is proportional to the length of the perimeter interface between the nanoparticle and the support.

  • This article is part of the themed collection: Gold
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Publication details

The article was received on 09 Feb 2011, accepted on 23 Feb 2011 and first published on 26 Jul 2011


Article type: Paper
DOI: 10.1039/C1FD00013F
Faraday Discuss., 2011,152, 185-201

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    A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface

    A. Lyalin and T. Taketsugu, Faraday Discuss., 2011, 152, 185
    DOI: 10.1039/C1FD00013F

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