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      https://www.ias.ac.in/article/fulltext/jcsc/123/04/0509-0516

    • Keywords

       

      Noble metal ion; density functional theory; FTIR; ceria.

    • Abstract

       

      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).

    • Author Affiliations

       

      Gargi Dutta1 Asha Gupta2 Umesh V Waghmare1 M S Hegde3

      1. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Bangalore 560 064, India
      2. Materials Research Centre, Indian Institute of Science, Bangalore 560 012, India
      3. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India
    • Dates

       
  • Journal of Chemical Sciences | News

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