Browsing by Subject "Methanol synthesis"

Now showing items 1-2 of 2

    • 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 ...

    • Does Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst? 

      Dastider, Saptarshi Ghosh; Panigrahi, Abhishek Ramachandra; Banerjee, Arup; Haldar, Krishna Kanta; Fortunelli, Alessandro; Mondal, Krishnakanta (American Chemical Society, 2023-05-04)
      The catalytically active configuration of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for methanol synthesis from CO2 is still not clear. In this study, we employ density functional theory based methods to shed light ...