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• W2460396937 abstract "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." @default.
• W2460396937 created "2016-07-22" @default.
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• W2460396937 date "2016-07-11" @default.
• W2460396937 modified "2023-10-10" @default.
• W2460396937 title "Conversion of Dinitrogen to Ammonia by FeN₃-Embedded Graphene" @default.
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• W2460396937 doi "https://doi.org/10.1021/jacs.6b04778" @default.
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• W2460396937 hasPublicationYear "2016" @default.
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