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
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
摘要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.
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.
(Surface states, band structure, electron density of states)
引用本文:
YUN Jiang-Ni;ZHANG Zhi-Yong;YAN Jun-Feng;ZHANG Fu-Chun. First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies[J]. 中国物理快报, 2010, 27(1): 17101-017101.
YUN Jiang-Ni, ZHANG Zhi-Yong, YAN Jun-Feng, ZHANG Fu-Chun. First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies. Chin. Phys. Lett., 2010, 27(1): 17101-017101.
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