Abstract
The electrochemical oxidation of CO on Pt anodes by water has been studied with the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. By using a Pt cluster to represent the Pt(111) surface and then shifting the Pt valence band down in energy to represent the result of applying a positive potential to the electrode, a potential step for the overall anodic process H 2O + CO → CO 2 + 2H + + 2e − has been found. This corresponds to the debonding of an H 2O ·· CO intermediate from the electrode surface with the simultaneous loss of 2H + to the solution and 2e − to the anode, releasing CO 2. Formation of this intermediate itself is calculated to have an activation barrier with insignificant potential dependence.
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