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    • Ab Initio Modeling of the ZnO-Cu(111) Interface 

      Mondal, Krishnakanta; Megha; Banerjee, Arup; Fortunelli, Alessandro; Walter, Michael; Moseler, Michael (American Chemical Society, 2021-12-31)
      The morphology at the catalytically active interfacial site of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for CO2 hydrogenation to methanol is still an open question. In the present study, we employ ab initio density ...