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.

中文翻译：

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共吸附CO存在下Pd（111）上的氢吸附

一氧化碳与许多催化过程有关，有必要了解这种物质对材料表面电子结构的影响。在这项研究中，我们进行了DFT计算，以研究氢和一氧化碳在Pd（111）表面上的共吸附。我们确定，在存在预吸附的CO的情况下，与裸露的钯表面相比，氢的吸附能低0.11 eV，这表明即使少量，该分子也可以阻断活性位。