Atomic structure and interfacial energy of copper and cuprous oxide forming heterojunctions with the ZnO(0001) surface*

The system Cu/ZnO is industrially important as a catalyst for methanol synthesis and water-gas-shift reactions. The pairing of copper and zinc oxide is crucial to catalytic efficacy; however, the atomic-scale interactions between the two phases are far from resolved. This presentation will focus on three heterojunctions of relevance to catalytic action, namely, Cu(111):ZnO(0001), Cu$_{2}$O(110):ZnO(0001), and Cu$_{2}$O(111):ZnO(0001). We use density functional theory to characterize these interfaces in terms of their environment-dependent structure and energetics. This allows us to assess the relative stability of competing structures, and discuss their possible roles in an active catalyst.