Fig. 5: The WGS mechanism study and DFT calculation of the Ni9Y1Ox catalyst.
From: Catalytically efficient Ni-NiOx-Y2O3 interface for medium temperature water-gas shift reaction
a Surface reaction on the Ni9Y1Ox catalyst at 250 °C under 2%CO/Ar atmosphere; b cyclic CO-TPR experiments for CO consumed and CO2 evolved against temperature for the Ni9Y1Ox catalyst (Between CO-TPR-1 and CO-TPR-2, the catalyst was treated in the WGS atmosphere at room temperature); c the ∆G of H2O adsorption and dissociation process at three Y atom sites in the Y3O4/NiOx/Ni{111} model, the reaction temperature was set to 300 °C and the partial pressure of water vapor was set to 10 kPa, i.e., the inlet pressure; d the simulated WGS reaction pathways (the reaction temperature: 300 °C, the partial pressure of CO, H2O, CO2 and H2: 1, 8000, 2000 and 2000 Pa, i.e., the outlet pressure of the reactor).
