Fig. 6: DFT calculations.
From: Active and conductive layer stacked superlattices for highly selective CO2 electroreduction
a Charge density of BiCuSeO after CO2RR. b Charge density difference of key reaction intermediates OCHO* on BiCuSeO during the CO2RR. The isosurfaces level is 0.002213 au. The yellow and blue shadows correspond to the charge accumulation and depletion, respectively. c Corresponding slice image of Fig. 6b along the (010) face. d Total density of states (Sum), Cu d, Bi p, and Se p orbitals PDOS, and O p orbitals PDOS obtained, respectively, from BiO and CuSe layers for BiCuSeO during CO2RR e PDOS of p orbitals for Bi and O atoms on BiO layer, PDOS of p orbitals for O and C atoms from OCHO*, and PDOS of H s orbital from the adsorbed OHCO*. f The adsorption free energy of OCHO* adsorbed on the Cu and Bi sites. g The kinetic energy barrier of adsorbed OHCO*. h The relative energy along the formation OCHO*, *COOH and H* species on the BiCuSeO. i Gibbs free-energy diagram of CO2 electroreduction to formate, CO2 electroreduction to CO, and HER at pH = 7.
