Fig. 5: DFT calculations. | Nature Communications

Fig. 5: DFT calculations.

From: Spontaneous water dissociation on intermetallic electride LaCu0.67Si1.33 enhances electrochemical methanization of CO2

Fig. 5

a Hydrogenation and C − C coupling energies of *CO intermediate on IE LaCu0.67Si1.33(101) and Cu(111) surfaces. b Side view of charge-density differences of *CHO intermediate on IE LaCu0.67Si1.33(101) and Cu(111) surfaces. c Gibbs free energy diagram of two CO2-to-CH4 pathways on the IE LaCu0.67Si1.33(101) surface. Source data are provided as a Source Data file.

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