DFT-optimized geometries for the syngas reaction on nh-CuIn. (IMAGE)

Science China Press

DFT-optimized geometries for the syngas reaction on nh-CuIn.

Caption

(a) Different copper active sites in the model nh-CuIn. Cu: orange, In: green, C: gray, O: red, and H: white. The involved CO2RR and HER reaction intermediate steps on nh-CuIn. Gibbs free energy profiles for (b) CO2RR and (c) HER on catalysts surfaces at zero potential. (d) Crystal orbital Hamilton population (COHP) bonding analysis of the COOH and H adsorbed on catalysts. The bonding and antibonding interactions between the COOH. Here, the H and Cu sites are shown on the right and left sides of this diagram, respectively. (e) Calculated −ICOHP versus ΔEads for COOH and H adsorbed on catalysts.

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