An ab initio study of CO adsorption on ceria(1 1 0) |
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| Affiliation: | 1. Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China;2. School of Environmental Science & Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026, China;3. Center for Excellence in Urban Atmospheric Environment, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen, Fujian 361021, China;1. Department of Physics and Electronic Engineering, Anqing Normal University, Anqing 246133, China;2. School of Materials and Chemical Engineering, Anhui JianZhu University, Hefei 230022, China;3. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China;1. Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213, Japan;2. International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba 305-0044, Japan;1. Univ. Lille Nord de France, F-59000 Lille, France;2. UDSL, EA GRIIOT, UFR Pharmacie, F-59000 Lille, France;3. Biotechnologies, Pharmacologie Moléculaire et Cellulaire, Institut de Recherches Servier, 78290 Croissy-sur-Seine, France;4. Unité de Recherche Chimie Neurosciences, Institut de Recherches Servier, 78290 Croissy-sur-Seine, France;5. Unité de Recherches et Découvertes en Neurosciences, Institut de Recherches Servier, 78290 Croissy-sur-Seine, France;1. Quantum Theory Project, Departments of Physics, University of Florida, Gainesville, FL 32611, United States;2. Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, FL 32611, United States |
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| Abstract: | Hartree–Fock and DFT calculations are reported for the CO/CeO2(1 1 0) surface system. The electron density, electrostatic potential, atomic charges and projected electronic density of states have been calculated from an ECP-and-point-charge-embedded cluster model and is compared with periodic calculations. The agreement between the two surface models is reasonably good. A number of weakly bonding CO adsorption sites were found, with Eads (BSSE-corrected) ranging from 0.01 to 0.22 eV per adsorbed molecule. The two most favourable sites are found in the vicinity of surface cerium ions, with the CO molecule oriented in a tilted fashion, C-end down. The surface-induced CO stretching vibrational frequency shifts on these sites are a redshift of ≈−30 cm−1 and a blueshift of ≈25 cm−1, respectively. |
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