Fig. 5: DFT calculation.
From: Ternary nickel–tungsten–copper alloy rivals platinum for catalyzing alkaline hydrogen oxidation
a O adsorption energy of Ni5.2WCu2.2, Ni17W3, Ni and Pt. The more positive value indicates the better anti-oxidation ability. b CO adsorption energy of Ni5.2WCu2.2, Ni17W3 and Pt. Insets in a and b presents corresponding catalyst models. Color labels: darkblue balls, Pt atoms; violet balls, Ni atoms; blue balls, W atoms; orange balls, Cu; black balls, C atoms; red balls, O atoms. c HBEs and OHBEs of Ni5.2WCu2.2, Ni17W3, Ni and Pt. d Free energy diagrams for reaction pathways on Ni5.2WCu2.2, Ni17W3 and Ni catalysts, respectively, revealing that the Volmer step is the rate-limiting step.
