Fig. 3.
Simulated properties of the reaction intermediates during the CO redox at Cu surfaces. (A and B) VDOSs as obtained from AIMD simulations and representative snapshots of typical reaction intermediates during the (A) CORR on Cu(100) and (B) COOR on Cu(100)/Cu(111). The Cu, C, O, and H atoms are presented in orange, black, red, and white colors, respectively. The dashed lines highlight good agreement between the calculated and experimental frequencies. The gray areas represent a broadband feature of these calculated VDOSs. (C) RDF gOH of oxygen from the uncoupled CO (purple) and coupled OCCO (blue) molecules and hydrogen from the water molecules. (D) Mulliken charge population as a function of time for two oxygen atoms from the OCCO intermediate, where the two oxygen atoms are labeled as O1 and O2, respectively. The solid lines represent the running average of the charge populations. a.u., arbitrary units.