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CO adsorption on ionic Pt, Pd and Cu sites in Ce1-xMxO2 − δ (M = Pt2+, Pd2+, Cu2+)

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Abstract.

Noble metal ion substituted CeO2 in the form of Ce0.98M0.02O2 − 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).

The adsorption of CO on ceria, substituted with lower valent 2+ ion (Pt2+, Pd2+, CU2+) has been studied by Density Functional Theory calculations. Only the substituted metal ion has been found to be the adsorption site for CO. The results for CO adsorption have been verified by Fourier Transform Infrared Spectroscopy.

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Authors and Affiliations

  1. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Bangalore, 560 064, India

    GARGI DUTTA & UMESH V WAGHMARE

  2. Materials Research Centre, Indian Institute of Science, Bangalore, 560 012, India

    ASHA GUPTA

  3. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, 560 012, India

    M S HEGDE

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  1. GARGI DUTTA
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  2. ASHA GUPTA
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  3. UMESH V WAGHMARE
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  4. M S HEGDE
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Correspondence to M S HEGDE.

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DUTTA, G., GUPTA, A., WAGHMARE, U.V. et al. CO adsorption on ionic Pt, Pd and Cu sites in Ce1-xMxO2 − δ (M = Pt2+, Pd2+, Cu2+). J Chem Sci 123, 509–516 (2011). https://doi.org/10.1007/s12039-011-0089-0

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  • DOI: https://doi.org/10.1007/s12039-011-0089-0

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