Fig. 4: Mechanistic insights into the ORR catalytic reaction by PD-PZFCNC-HEI. | Nature Communications

Fig. 4: Mechanistic insights into the ORR catalytic reaction by PD-PZFCNC-HEI.

From: Antisite defect unleashes catalytic potential in high-entropy intermetallics for oxygen reduction reaction

Fig. 4

The top and side views of the a Pt (111) and b PD-PZFCNC-HEI (111) surface models; c The number of outer electrons in the surface atoms of PD-PZFCNC-HEI and the corresponding pure metal from Bader charge analysis; Partial density of states (PDOS) of the d-band for the surface Pt atoms in d Pt (111), e PZFCNC-HEI, and f PD-PZFCNC-HEI surface; The free energies of intermediates of g Pt-PtCoNiPtPtZn and h Zn-CrPtPtPtPtPt sites on the PD-PZFCNC-HEI surface for the ORR steps; COHP and ICOHP for *OH adsorption intermediates at i Pt (111), j the Pt-PtCoNiPtPtZn, and k the Zn-CrPtPtPtPtPt sites on PD-PZFCNC-HEI; l Variation of Pt d-band structure with compressive strain.

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