(504d) Computational Prediction of the Structure and Catalytic Properties of Copper Zirconium Oxide

Global warming presents an existential threat to humanity, requiring the development of methods which can reduce atmospheric levels of greenhouse gases such as CO₂. Moreover, conversion of CO₂ to other, useful products such as H₃COH is economically desirable. Our prior work^[1,2] has demonstrated the ability of bimetallic CuZr nanoparticles to adsorb and activate CO₂, even when oxidized to CuZrO₃ (due to the oxophilicity of surface Zr sites). Further investigation of these oxidized NPs has been stymied by an absence of the oxide’s detailed structure from literature. Using a genetic algorithm geared towards structure prediction (USPEX) in conjunction with planewave Density-Functional Theory, we present a prediction of the CuZrO₃ structure, which is to the best of our knowledge the first attempt to structurally characterize this mixed-oxide material in literature. Further, we investigate the adsorption of CO₂ to the predicted structure and provide a detailed comparison to experimental CO₂ adsorption studies.

1. Austin, N.; Ye, J.; Mpourmpakis, G. CO₂ Activation on Cu-Based Zr-Decorated Nanoparticles. Cat. Sci. Tech. 2017, 7, 2245-2251.
2. Dean, J.; Yang, Y.; Austin, N.; Veser, G.; Mpourmpakis, G. Design of Copper-Based Bimetallic Nanoparticles for Carbon Dioxide Adsorption and Activation. ChemSusChem 2018, 11, 1169-1178.