Fig. 4: The DFT-based energy barriers of the optimized TeN3–CuN3, TeN3 and CuN4 catalyst models. | Nature Communications

Fig. 4: The DFT-based energy barriers of the optimized TeN3–CuN3, TeN3 and CuN4 catalyst models.

From: Constructing asymmetric double-atomic sites for synergistic catalysis of electrochemical CO2 reduction

Fig. 4

The differential of atomic structure (upper) and corresponding electron density (bottom) for TeN2–CuN3 (a), TeN3 (b), and CuN4 (c) catalysts; d from the CO2 transition to COOH*, e from the COOH* transition to CO during CO2RR, and f from the H2O transition to H* and OH* during the water dissociation process. g Calculated configurations for the conversions of CO2→COOH* and COOH*→CO (IS, initial state; TS, transition state; FS, final state) over TeN2–CuN3 DAC.

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