Fig. 1: Reaction pathways of NO3RR to NH3 and the activity volcano plot. | Nature Communications

Fig. 1: Reaction pathways of NO3RR to NH3 and the activity volcano plot.

From: Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights

Fig. 1

a Adsorption configurations of reaction intermediates (top view) are shown (Cu: orange-red, N: blue, O: red, H: gray). b Free energy profiles of NH3 formation from NO3− reduction on Cu(100) and Cu(111) at 0 V vs. RHE from grand-canonical DFT calculations. The free formation energies of intermediate products NO2−(aq) and NH2OH(aq) are marked. c The activity volcano plot of NO3RR to NH3 using adsorption energies of the bridge-bidentate *NO3 and hollow *N as reactivity descriptors. Circle and square symbols represent (111) and (100) metal surfaces, respectively.

Back to article page