Dinitrogen Activation by Heteronuclear Bimetallic Cluster Anion FeV(–) in the Gas Phase

[Image: see text] Nitrogen activation is a significant but difficult project in the chemical area. Photoelectron spectroscopy (PES) and calculated results are used to investigate the reaction mechanism of the heteronuclear bimetallic cluster FeV(–) toward N(2) activation. The results clearly show that N(2) can be fully activated by FeV(–) at room temperature, forming the FeV(μ(2)-N)(2)(–) complex with the totally ruptured N≡N bond. Electronic structure analysis reveals that the activation of N(2) by FeV(–) is achieved by the electron transfer of bimetallic atoms and electron back-donation to the metal core, which demonstrates that heteronuclear bimetallic anionic clusters are very important to nitrogen activation. This study provides important information for the rational design of synthetic ammonia catalysts.