Mechanistic insight into the catalytically active phase of CO2 hydrogenation on Cu/ZnO catalyst

The catalytical active phase and reaction mechanism of methanol synthesis by hydrogenation of carbon dioxide on the surface of Cu/ZnO/Al2O3 catalyst become controversial topics in recent years

Xiao-Kuan Wu

2020

Scholarcy highlights

  • The catalytical active phase and reaction mechanism of methanol synthesis by hydrogenation of carbon dioxide on the surface of Cu/ZnO/Al2O3 catalyst become controversial topics in recent years
  • The surface hydroxyl can significantly increase the activity of CO2 hydrogenation
  • Density functional theory calculations are employed to explore the possible mechanisms of the CO2 hydrogenation on three possible active phases, namely Zn/Cu interface, ZnO/Cu interface and hydroxylated Zn/Cu surface, which may exist in Cu/ZnO/Al2O3 catalyst under realistic conditions
  • The surface hydroxyl group could significantly increase the activity of formate pathway by improving the hydrogenation steps of HCOO to HCOOH and H3CO to H3COH, which are usually deemed as the rate-determining steps
  • These results suggest that the ZnOH/Cu phase is the most stable and the most active phase for CO2 activation among Zn/Cu, ZnO/Cu and ZnOH/Cu, which could provide more insight into the design of highly efficient catalyst by tuning the surface active phase under operative conditions

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