| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies |
| YUN Jiang-Ni1, ZHANG Zhi-Yong1, YAN Jun-Feng1, ZHANG Fu-Chun2 |
| 1Institute of Photonics and Photon-Technology, Northwest University, Xi'an 7101272College of Physics and Electronic Information, Yan'an University, Yan'an 716000 |
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| Cite this article: |
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YUN Jiang-Ni, ZHANG Zhi-Yong, YAN Jun-Feng et al 2010 Chin. Phys. Lett. 27 017101 |
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Abstract The adsorption and reaction of CO on SrTiO3 (100) surface with and without surface oxygen vacancy are investigated by the first-principles calculation based on the density functional theory. The calculated results reveal that the oxygen vacancy site prefers to the activation of the C-O bond. The adsorption energies increase to 1.0855 and 0.3245eV for defect-CO and defect-OC orientations, respectively. Particularly the C-O bond is elongated by about 0.1285 Å in the defect-OC orientation compared with that in the Ti-OC one without surface oxygen vacancies. There is predominantly a chemisorption mechanism between the CO molecule and the surface in the defect-CO orientation.
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| Keywords:
71.15.Mb
68.35.-p
73.20.At
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Received: 15 June 2009
Published: 30 December 2009
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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68.35.-p
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(Solid surfaces and solid-solid interfaces: structure and energetics)
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73.20.At
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(Surface states, band structure, electron density of states)
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