Fig. 5: Atom-by-atom design of activity. | npj Computational Materials

Fig. 5: Atom-by-atom design of activity.

From: Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

Fig. 5

a Thermodynamic overpotential as a function of ΔGO - ΔGOH and ΔGOOH - ΔGO. Well-known scaling relations (black)19 and ideal scaling (orange) are also plotted. Substituted rutile oxides of interest are highlighted in green. b Volcano plot of the theoretical overpotential as a function of ΔGO - ΔGOH. For PSII, the energy difference between the S2 and S1 states is used in place of ΔGO - ΔGOH. c Thermodynamic overpotential is shown as a function of adsorbed oxygen 2p-band center and Bader charge. d Fitted R0 values for predicting oxygen Bader charge, vs. R0 values for predicting oxygen band center as a function of neighbor atom type.

Back to article page