Fig. 5: Modifying the electron structure of Au cocatalyst to decrease the antibonding-orbital occupancy of Au-Oads for enhancing Au-Oads bonds. | Nature Communications

Fig. 5: Modifying the electron structure of Au cocatalyst to decrease the antibonding-orbital occupancy of Au-Oads for enhancing Au-Oads bonds.

From: Enhancing photocatalytic H2O2 production with Au co-catalysts through electronic structure modification

Fig. 5

a Optimized configurations for O2 adsorption on Au and MoSx-Au, and b the corresponding adsorption energies and schematic illustration about the improved O2-adsorption ability. c COHP analyses of O2 adsorption on Au and MoSx-Au. d PDOS diagrams of Au 5d orbitals in Au and MoSx-Au. e COHP analyses of *OOH adsorption on Au and MoSx-Au (* represents active site). f ∆GHOO* over TiO2, Au and MoSx-Au. g Schematic diagram about the enhanced O2 adsorption on Au sites by decreasing antibonding-orbital occupancy via raising its d-band center.

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