Fig. 6: DFT calculations about CO oxidation reaction on supported Cu2O NSs.
From: Tuning the activities of cuprous oxide nanostructures via the oxide-metal interaction
a DFT-optimized structures of Pt(111), Au(111), Ag(111) supported and freestanding Cu8O6 nanoribbons (denoted as Cu2O/M (M=Pt, Au, Ag) and Cu2O-fs). b Potential energy diagram for the reaction between CO and O on the stabilized edge of M(111) supported Cu2O NSs. The value of barrier is labeled above the corresponding transition state (unit: eV). The energy of CO(g) is represented as the Gibbs free energy of CO under UHV conditions (1 × 10−7 mbar) while the black dashed bar at 0 eV marks the DFT-calculated energy of CO without corrections. The red and cyan dashed bars mark the adsorption energy of CO on the top site of Au(111) and Ag(111) surface near the edge of Cu2O NSs. c The formation energy of O vacancy for two kinds of O atoms, marked by red and blue dashed circles, at the edges of Cu2O/M and Cu2O-fs. d The optimized structures for reaction intermediates and transition states (adsorbed CO, transition state 1 (TS1), CO2 adsorbed with bending configuration, transition state 2 (TS2) and CO2 adsorbed with straight configuration) in b.
