Abstract
AbstractAdsorption 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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