Abstract
Carbon monoxide is related to many catalytic processes and it is necessary to understand the effects that arise by the influence of this specie in the electronic structure of the material surface. In this study we performed DFT calculations to investigate the coadsorption of hydrogen and carbon monoxide on the Pd(111) surface. We determined the adsorption energy of hydrogen in the presence of pre-adsorbed CO to be 0.11 eV lower in comparison to a bare palladium surface, suggesting that even in small amounts this molecule can block active sites.
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