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The interaction of CO with solid surfaces is a topic of fundamental and applied interest. Nowadays there are an increasing attention on alternative energy carriers, like efficient in situ conversion of methanol to hydrogen. There are several studies in the literature about the catalytic activity of Pd and Rh for dehydrogenation of liquid methanol.. It was also showed, that the Cu-ZnO, Pd-ZnO catalysts show a high activity for the dehydrogenation of methanol At the same time these systems can also be used to catalyze the hydrogenation of CO and CO2 to form methanol. In this work we performed theoretical calculation on different CO coverage on Pd(111) and Pd(111)-Zn and Pd(111)-ZnO systems. We also calculated the vibrational frequencies of CO on different surfaces, which results can help to interpret to the experimentalist the IR spectra, and create a possible structural model of investigated system.
The adsorption of CO on noble metals was already studied using STM techniques. Using the DFT techniques we can calculated the STM images so, we can delineate the detailed structure of the surface alloys and oxide films.
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