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DOE OSTI · 1775273

Plasmon-Induced CO 2 Conversion on Al@Cu 2 O: A DFT Study

Le, Tien·Shao, Yihan·Wang, Bin
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Abstract

In plasmonic catalysis, localized surface plasmon was leveraged to drive chemical reactions. This approach is promising for catalyzing many challenging reactions at relatively low temperatures and pressures. We apply density functional calculations to provide the insight for the mechanism of plasmon-induced direct CO 2 dissociation on an Al@Cu 2 O core-shell structure, which was observed in a previous experimental study. We show that the interaction of Cu 2 O with CO 2 results in the accessible antibonding states of the adsorbed CO 2 in the range of visible light. Though the intrinsic activation barrier for direct CO 2 dissociation is as high as 3.6 eV, we find that an effective reaction barrier of CO 2 dissociation under photon excitation could be reduced by 2 eV. We also show that the charge transfer is more pronounced in the final state of the dissociation due to the strong hybridization of the dissociated species with Cu 2 O. These results thus provide an explanation for the visible-light-induced direct CO 2 dissociation at relatively low temperature and under ambient pressure. This finding also shows the promising impact of plasmonic catalysis in mitigating carbon emission.

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Le, Tien, Shao, Yihan, Wang, Bin. 2021-03-11. Plasmon-Induced CO 2 Conversion on Al@Cu 2 O: A DFT Study. https://doi.org/10.1021/acs.jpcc.0c10957

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