Fig. 2: Behavior of free energy and grand canonical potential as a function of the number of electrons. | Nature Communications

Fig. 2: Behavior of free energy and grand canonical potential as a function of the number of electrons.

From: Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Fig. 2

a The free energies as a function of number of electrons show a nearly linear relationship. b The relation between free energy and number of electrons becomes quadratic when the energy contribution of each electron at SHE are subtracted from total free energy. The quadratic dependence allows the optimum number of electrons within the system. c Minimization of free energy as a function of number of electron when an external potential is applied to the system. The free energy minimum is shifted toward higher electron numbers when voltage applied, ensuring that the reaction progresses in the forward direction. The blue dots represent DFT energies while the dash curve refers polynomial 2nd order fitting. Our calculated rates use cubic splines to fit the points.

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