Influence of Charge State on the Reaction of FeO$_{3}^{+/-}$ with Carbon Monoxide

A synergistic study combining experiments in molecular beams and first principles electronic structure calculations within a gradient corrected density functional approach is used to investigate the reactivity of charged FeO$_{3}$ clusters with CO. It is shown that highly oxidized iron clusters are able to readily effect the oxidation of CO to CO$_{2}$ at ambient temperature. Calculated energy profiles of the reaction demonstrate that the oxidation efficiency is governed by the strength of oxygen binding to the iron atom. Results for FeO$_{3}^{+/-}$ are presented and reveal that cation clusters are more efficient than the corresponding anion clusters at effecting the oxidation reaction due to different bond energies resulting from charge distribution.