• Gargi Dutta

      Articles written in Journal of Chemical Sciences

    • CO adsorption on ionic Pt, Pd and Cu sites in Ce$_{1−x}$MxO$_{2−\delta}$ (M=Pt2+, Pd2+, Cu2+)

      Gargi Dutta Asha Gupta Umesh V Waghmare M S Hegde

      More Details Abstract Fulltext PDF

      Noble metal ion substituted CeO2 in the form of Ce0.98M0.02O$_{2−δ}$ solid solution (where M=Pt, Pd, Cu) are the new generation catalysts with applications in three-way exhaust catalysis. While adsorption of CO on noble metals ions is well-known, adsorption of CO on noble metal ions has not been studied because creating exclusive ionic sites has been difficult. Using first-principles density functional theory (DFT) we have shown that CO gets adsorbed on the noble metal Pt2+, Pd2+, Cu2+ ionic sites in the respective compounds, and the net energy of the overall system decreases. Adsorption of CO on metal ions is also confirmed by Fourier transform infrared spectroscopy (FTIR).

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