Extended Data Fig. 4: Phase-dependent electrocatalytic mechanisms of HEA catalysts investigated by DFT calculations.
From: Synthesis of 4H-phase high-entropy alloys for electrocatalysis
a,b, The side views of lattice structures and 3D contour plots of the bonding and anti-bonding orbitals near the EF of the 4H-IrPtNiFeCo (a) and fcc-IrPtNiFeCo (b) HEAs. Top panels: relaxed lattice structures. Bottom panels: electronic distributions. The light blue and pink isosurfaces indicate the bonding orbitals and anti-bonding orbitals, respectively. The red, orange, green, blue and pink balls represent Ir, Pt, Ni, Fe and Co atoms, respectively. c,d, Comparisons of the estimated coordination number (c) and the work function and overall d-band center (d) of the 4H- and fcc-IrPtNiFeCo HEAs. e,f, Comparisons of the PDOS of 5 d orbitals of Ir and Pt (e) and 3 d orbitals of Ni, Fe and Co (f) in the 4H- and fcc-IrPtNiFeCo HEAs. g,h, Comparisons of the d-band center (g) and the chemical potential (h) of different elements in the 4H- and fcc-IrPtNiFeCo HEAs. i,j, Comparisons of the calculated reaction energy changes of HER (i) and OER under 1.23 V (j) of the 4H- and fcc-IrPtNiFeCo HEAs.
