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</p><p>We present a joint
theoretical-experimental study of CO coverage and
facet selectivity on Au and under electrochemical conditions. With <i>in situ </i>attenuated total reflection
surface enhanced IR spectroscopy (ATR-SEIRAS),
we investigate the CO binding
in an electrochemical environment. At 0.2V vs. SHE, we detect a CO band that disappears upon facet selective partial
Pb underpotential deposition, suggesting that Pb blocks certain CO adsorption sites. With Pb underpotential deposition on single crystals
and theoretical surface Pourbaix analysis, we eliminate (111) terraces as a
possible adsorption site of CO. <i>Ab
initio</i> molecular dynamics simulations of explicit water at the Au surface,
shows the adsorption of CO on
(211) steps to be significantly weakened relative to the (100) terrace due to
competitive water adsorption. This
result suggests that CO
is more likely to bind to the (100) terrace<i> </i>than (211) steps
in an electrochemical environment, even though Au steps in gas phase conditions
bind CO*
more strongly. The competition between water and adsorption can result in different binding sites for CO* on Au in gas phase and electrochemical
environments. </p>
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Surface characterization of copper electrocatalysts by lead underpotential deposition