Adsorption of carbon monoxide on Pd low‐index surfaces and (110) reconstructed surface |
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| Authors: | Jing Zhang Zhen Wang Ze Xin Wang |
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| Affiliation: | 1. School of Chemical and Biological Engineering, Taiyuan University of Science and Technology, Taiyuan, Shanxi 030021, China;2. College of Chemical Engineering, Shandong University of Technology, Zibo, Shandong 255049, China;3. Department of Chemistry, Shandong Normal University, Jinan, Shandong 250014, China |
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| Abstract: | Adsorption and diffusion of carbon monoxide on Pd low‐index surfaces and missing‐row Pd (110) reconstructed surface have been investigated by the extended London–Eyring–Polyani–Sato (LEPS) method constructed by means of a five‐parameter Morse potential. All critical characteristics, such as adsorption site, adsorption geometry, binding energy, CO vibrational frequency have been obtained and compared with the experimental and theoretical data. On these surfaces, the stable adsorption sites of CO are changed with increasing CO coverage. On the missing‐row Pd (110) reconstructed surface, there are five stable adsorption sites: H1, H2 (H1 and H2 are threefold hollow sites on (111) subsurface), B (bridge site on the second layer), SB (short‐bridge site), and T (top site). Copyright © 2010 John Wiley & Sons, Ltd. |
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| Keywords: | CO?Pd system missing‐row reconstruction LEPS adsorption |
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