1Institute of Photonics and Photon-Technology, Northwest University, Xi'an 710127 2College of Physics and Electronic Information, Yan'an University, Yan'an 716000
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.
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]. Chin. Phys. Lett., 2010, 27(1): 017101. DOI: 10.1088/0256-307X/27/1/017101
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[J]. Chin. Phys. Lett., 2010, 27(1): 017101. DOI: 10.1088/0256-307X/27/1/017101
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[J]. Chin. Phys. Lett., 2010, 27(1): 017101. DOI: 10.1088/0256-307X/27/1/017101
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[J]. Chin. Phys. Lett., 2010, 27(1): 017101. DOI: 10.1088/0256-307X/27/1/017101