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. 2020 Mar 16;11:1409. doi: 10.1038/s41467-020-15141-y

Fig. 1. DFT calculation of CO2RR.

Fig. 1

a, b Free energy profiles of CO2RR and HER on MN4 units of PcM-O8-M1 at U = 0.0 V, respectively. Inset in (a): atomistic structure of PcM-O8-M1. The dashed circle indicates the catalytic active area with MN4 units. c, d Free energy profiles of CO2RR and HER on M1O4 units in the PcM-O8-M1 at U = 0.0 V, respectively. Inset in (c): atomistic structure of PcM-O8-M1. The dashed circle indicates the catalytic active area with M1O4 units.