Abstract
Using the atom superposition and electron delocalization molecular orbital method, we studied the adsorption of C, O, and CO on different sites of Rh(111) represented by a small cluster of 29 Rh atoms. By calculating the activation energy of several possible reaction paths, the most probable mechanism of CO dissociation can be found. A stepped Rh(111) is simulated by a ridge of six extra Rh atoms. The influence of this ridge on both CO adsorption and dissociation will be discussed.
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Schedule a callMore From: Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films
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