Extended Data Fig. 3: Electronic structure analysis of OH and CO on Cu adatoms at Cu(111).
From: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte
Atom and momentum projected PDOS of a, OH and b, CO adsorbed on top of a Cu adatom (labelled as Cuad) located in the fcc site of Cu(111). All results are from SCCS implicit solvation calculations, which allow an absolute alignment of the energy scale with the vacuum level and the simulation of appropriate molecular reference states, namely CO(aq) and charged OH-(aq). The Fermi level (EF) and d-band centres are indicated by dashed and dotted lines. c, The charge-density difference plot for OH-(aq) adsorption indicates partially remaining negative charge on the Cuad–OH complex. The shown isosurface corresponds to 0.0135e/Å3 (red) and -0.0135e/Å3 (blue), the purple region indicates the implicit solvation cavity. d, The changes in the 3d PDOS of adsorbed Cuad and of surface Cu(111) show the significant difference of CO adsorption as compared to OH.
