Fig. 5: DFT calculations of CO oxidation on 0.75Pt0.2Fe/ND@G. | Nature Communications

Fig. 5: DFT calculations of CO oxidation on 0.75Pt0.2Fe/ND@G.

From: Fully-exposed Pt-Fe cluster for efficient preferential oxidation of CO towards hydrogen purification

Fig. 5

a Top view and b side view of the DFT-optimized structures of 0.75Pt0.2Fe/ND@G after reduction. c DFT optimized structure of Pt4Fe1O@Gr model. d Energy profile of the CO oxidation on a Pt4Fe1@Gr model and the structures of intermediates and transition states. Here the Fe, O, C and Pt atoms are in yellow, red, gray and blue, respectively.

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