Fig. 1: Theoretical prediction of activity on Cu-NxBy. | Nature Communications

Fig. 1: Theoretical prediction of activity on Cu-NxBy.

From: Manipulating local coordination of copper single atom catalyst enables efficient CO2-to-CH4 conversion

Fig. 1

a A scheme of global energy optimization to determine the optimal path. b Thermodynamic trend for CO2RR to CH4 at −1.2 V vs. RHE, as a function with Gad(CHO*). c–f Projected density of states (PDOS) for adsorbed CHO* over Cu-N4 (c), Cu-N3B (d), Cu-N2B2 (e), Cu-NB3 (f), and Cu-N4B4 (g), where the electronic states of 3d-Cu, 2p-C (of CHO*), and 2p-B are shown in orange, gray, and blue, respectively.

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