Reactivity of Iron Hydride Anions Fe<sub>2</sub>H<sub><i>n</i></sub><sup>–</sup> (<i>n</i> = 0–3) with Carbon Dioxide
Yun-Zhu Liu, Xiao‐Na Li, Sheng‐Gui He
Abstract
The hydrogenation of CO2 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 CO2 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 Fe2Hn– (n = 0–3) anions with CO2 were investigated using mass spectrometry and quantum chemical calculations. The experimental results showed that the reduction of CO2 into CO dominates all of these reactions, whereas Fe2H– and Fe2H2– can induce the hydrogenation of CO2 effectively to give rise to products Fe(HCO2)− and HFe(HCO2)−, respectively. The mechanistic aspects and the reactivity of Fe2Hn– with an increased number of H atoms in CO2 hydrogenation were rationalized by theoretical calculations.