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Prior experimental and theoretical efforts have provided strong evidence that the formation of α-brass such as Cu3Zn alloys in Cu/ZnO/Al2O3 CO2/CO hydrogenation catalysts enhances dramatically the catalytic activity toward methanol synthesis. In this work, a density functional theory (DFT) slab model has been adopted to get information concerning the bulk and surface properties of DO23-like Cu3Zn...
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