The hydrogenation of CO into value-added complexes is of great importance for both environmental and economic issues. Metal hydrides are good models for the active sites to explore the nature of CO hydrogenation; however, the fundamental insights into C-H bond formation are still far from clear because of the complexity of real-life catalysts. Herein, gas-phase reactions of the FeH ( = 0-3) anions with CO were investigated using mass spectrometry and quantum chemical calculations. The experimental results showed that the reduction of CO into CO dominates all of these reactions, whereas FeH and FeH can induce the hydrogenation of CO effectively to give rise to products Fe(HCO) and HFe(HCO), respectively. The mechanistic aspects and the reactivity of FeH with an increased number of H atoms in CO hydrogenation were rationalized by theoretical calculations.
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