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Adsorption and Reaction of CO on (100) Surface of SrTiO3 by Density Function Theory Calculation |
| YUN Jiang-Ni1, ZHANG Zhi-Yong1, ZHANG Fu-Chun2 |
| 1School of Information Science and Technology, Northwest University, Xi'an 7101272Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 710068 |
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| Cite this article: |
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YUN Jiang-Ni, ZHANG Zhi-Yong, ZHANG Fu-Chun 2008 Chin. Phys. Lett. 25 3364-3367 |
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Abstract Adsorption and reaction of CO on two possible terminations of SrTiO3 (100) surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotential based on the density function theory. The adsorption energy, Mulliken population analysis, density of states (DOS) and electronic density difference of CO on SrTiO3 (100) surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy (0.449eV) is quite small. CO molecules adsorb weakly on the SrTiO3 (100) surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.
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| Keywords:
71.15.Mb
71.20.-b
73.20.At
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Received: 26 April 2008
Published: 29 August 2008
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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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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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73.20.At
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(Surface states, band structure, electron density of states)
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