DFT study of oxygen adsorption on modified nanostructured gold pyramids

F. Tielens; J. Andrés; M. Van Brussel; C. Buess-Hermann; P. Geerlings

doi:10.1021/jp0501897

DFT study of oxygen adsorption on modified nanostructured gold pyramids

F. Tielens, J. Andrés, M. Van Brussel, C. Buess-Hermann, P. Geerlings

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Abstract

Periodic DFT calculations are used to predict and investigate the adsorption behavior of molecular oxygen on Au, Au/Pt, and Pt surfaces. To obtain an array of pyramids containing surface atoms with the lowest possible coordination number, a nano-modified surface consisting of a symmetrically "modified" (100) surface was used. The effect of atom substitution (organized alloying) is investigated. The adsorption of molecular oxygen on a pure gold pyramid is exothermic by 0.77 eV for the end-on adsorption mode. In the case of a pure platinum pyramid, the end-on adsorption mode was found to dissociate; however, a side-on geometry was encountered with an energy of adsorption of 2.3 eV. This value is in line with the fact that the adsorption energy of small molecules does not vary much on Pt surfaces with different indices. Additionally, some geometrically related trends of the surface deformation in relation to its composition and after adsorption of molecular oxygen are highlighted.

Original language	English
Pages (from-to)	7624-7630
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	16
DOIs	https://doi.org/10.1021/jp0501897
Publication status	Published - 28 Apr 2005

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title = "DFT study of oxygen adsorption on modified nanostructured gold pyramids",

abstract = "Periodic DFT calculations are used to predict and investigate the adsorption behavior of molecular oxygen on Au, Au/Pt, and Pt surfaces. To obtain an array of pyramids containing surface atoms with the lowest possible coordination number, a nano-modified surface consisting of a symmetrically {"}modified{"} (100) surface was used. The effect of atom substitution (organized alloying) is investigated. The adsorption of molecular oxygen on a pure gold pyramid is exothermic by 0.77 eV for the end-on adsorption mode. In the case of a pure platinum pyramid, the end-on adsorption mode was found to dissociate; however, a side-on geometry was encountered with an energy of adsorption of 2.3 eV. This value is in line with the fact that the adsorption energy of small molecules does not vary much on Pt surfaces with different indices. Additionally, some geometrically related trends of the surface deformation in relation to its composition and after adsorption of molecular oxygen are highlighted.",

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T1 - DFT study of oxygen adsorption on modified nanostructured gold pyramids

AU - Tielens, F.

AU - Andrés, J.

AU - Van Brussel, M.

AU - Buess-Hermann, C.

AU - Geerlings, P.

PY - 2005/4/28

Y1 - 2005/4/28

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AB - Periodic DFT calculations are used to predict and investigate the adsorption behavior of molecular oxygen on Au, Au/Pt, and Pt surfaces. To obtain an array of pyramids containing surface atoms with the lowest possible coordination number, a nano-modified surface consisting of a symmetrically "modified" (100) surface was used. The effect of atom substitution (organized alloying) is investigated. The adsorption of molecular oxygen on a pure gold pyramid is exothermic by 0.77 eV for the end-on adsorption mode. In the case of a pure platinum pyramid, the end-on adsorption mode was found to dissociate; however, a side-on geometry was encountered with an energy of adsorption of 2.3 eV. This value is in line with the fact that the adsorption energy of small molecules does not vary much on Pt surfaces with different indices. Additionally, some geometrically related trends of the surface deformation in relation to its composition and after adsorption of molecular oxygen are highlighted.

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DFT study of oxygen adsorption on modified nanostructured gold pyramids

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