Fig. 1: High-throughput DFT screening of different metalloporphyrins. | Nature Communications

Fig. 1: High-throughput DFT screening of different metalloporphyrins.

From: Theory-guided design of hydrogen-bonded cobaltoporphyrin frameworks for highly selective electrochemical H2O2 production in acid

Fig. 1

a Periodic table with the color of each metal element representing the formation energy of different metalloporphyrins. b Free-energy diagram for 2e-ORR at U = 0.70 V and (inset) the optimal adsorption configuration of *OOH on cobalt porphyrin. c ΔG*OOH as a function of the Bader charge on the metal center of different metalloporphyrins and (inset) the charge density distribution of cobalt porphyrin. d PDOS for *OOH adsorbed on cobalt porphyrin. e 2D map showing the thermodynamic limiting potential of different metalloporphyrins for 2e-ORR and 4e-ORR.

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