Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

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• 作者：Xiao-Fei Li ; Qin-Kun Li ; Jin Cheng ; Lingling Liu ; Qing Yan ; Yingchao Wu ; Xiang-Hua Zhang ; Zhi-Yong Wang ; Qi Qiu ; Yi Luo
• 刊名：Journal of the American Chemical Society
• 出版年：2016
• 出版时间：July 20, 2016
• 年：2016
• 卷：138
• 期：28
• 页码：8706-8709
• 全文大小：320K
• 年卷期：0
• ISSN：1520-5126

文摘

Nitrogen fixation is one of the most important issues but a long-standing challenge in chemistry. Here, we propose FeN₃-embedded graphene as the catalyst for nitrogen fixation from first-principles calculations. Results show that in view of the chemical coordination, the FeN₃ center is highly spin-polarized with a localized magnetic moment substantially to promote N₂ adsorption and activate its inert N-N triple bond. The synergy between the graphene and FeN₃ equips the system with novel features for the catalytic conversion of the activated N₂ into NH₃ 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.