We studied the adsorption of carbon monoxide (CO) on a platinum-modified faujasite (Pt-FAU) zeolite by performing quantum-mechanics: molecular-mechanics (QM:MM) computations as implemented in the ONIOM method. The QM portion was modeled using the hybrid density functional method B3LYP in combination with the SDD basis set. The MM part was modeled using the universal force field, UFF. We used two different Pt-FAU zeolite cluster (Si11O12AlPt, Si4O4AlPt) embedded in the zeolite framework as our model system. Two distinctive adsorption geometries were modeled. The first of these is when the oxygen in CO interacts with the active site (platinum) and the second adsorption geometry is due to interaction of CO by the carbon atom. The former interaction is the strongest one of the two and it is characterized by covalent interactions. As revealed by natural bond orbital analysis, these interactions are due to σ donation and a p back-bonding.

Computational study of CO adsorption on a platinum-modified faujasite zeolite

253rd National Meeting (2017)

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