907129.fig.004a
(a)
907129.fig.004b
(b)
907129.fig.004c
(c)
907129.fig.004d
(d)
Figure 4: DFT-calculated reaction coordinate for the oxidation of CO via adsorbed OH* over Au. The reaction proceeds via: (a) the coadsorption of CO* and OH*, (b) the nucleophilic attack of OH* on CO* to form the HO*–*CO surface intermediate, (c) cleavage of O–H bond in the transition state, and (d) formation of CO2 and H3O+ products. The active CO* and OH* surface species are highlighted in green as they proceed through the reaction.