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CO2 Activation On Small Cu-Ni And Cu-Pd Bimetallic Clusters

Andres Alvarez-Garcia, E. Flórez, A. Moreno, C. Jimenez-Orozco
Published 2020 · Chemistry

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Abstract The use of CO2 to produce methanol is a reaction of growing interest, where bimetallic Cu-M catalysts become relevant as an alternative to the known Cu/Zn/Al2O3 catalyst. However, there is a lack in the understanding of bimetallic systems at atomic label and its capability towards CO2 activation, a key step in CO2 valorization. In this work, Cu-Pd and Cu-Ni small clusters are studied using DFT. Among the evaluated bimetallic systems, the binding of CO2 on Cu3Pd has the highest thermodynamics stability (28.82 kcal/mol) and the lowest energy barrier (40.91 kcal/mol). The activation energy for the dissociation of CO2 (CO2* → CO* + O*) follows the trend: Cu4
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