文摘
Nitrogen fixation is one of the most important issues but a long-standing challenge in chemistry. Here, we propose FeN<sub>3sub>-embedded graphene as the catalyst for nitrogen fixation from first-principles calculations. Results show that in view of the chemical coordination, the FeN<sub>3sub> center is highly spin-polarized with a localized magnetic moment substantially to promote N<sub>2sub> adsorption and activate its inert N-N triple bond. The synergy between the graphene and FeN<sub>3sub> equips the system with novel features for the catalytic conversion of the activated N<sub>2sub> into NH<sub>3sub> via a six-proton and six-electron process, following three possible reaction pathways at room temperature. Our findings provide a rational paradigm for catalytic nitrogen fixation that would be conducive to ammonia production.