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Double-atom catalysts: transition metal dimer-anchored C2N monolayers as N2 fixation electrocatalysts

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Abstract

Nitrogen fixation is one of the most essential processes in chemistry. Developing more effective nitrogen fixation systems to catalyze the reaction under mild conditions is one of the most attractive but long-standing challenges. In this work, by means of first-principles computations, we systematically investigated the catalytic performance of transition metal atom-anchored C2N monolayer electrocatalysts (TMx@C2N, x = 1 or 2; TM = Ti, Mn, Fe, Co, Cu, Mo, Ru, Rh, Pd, Ag, Ir, Pt, or Au) for N2 fixation. The natively N edged uniform holes could fix the TM atoms firmly in TM–Nx configurations, which is beneficial for the N2 fixation. Among them, Mo2@C2N exhibits the best catalytic performance for the reduction of N2 to NH3 with a maximum free energy change of 0.41 eV and an energy barrier of 0.51 eV, indicating that Mo2@C2N is a promising catalyst with high catalytic activity for the reduction of N2 to NH3. We believe that this work could provide a new idea for the design of N2 fixation catalysts and shed light on C2N monolayers as excellent substrates for catalysis.

Graphical abstract: Double-atom catalysts: transition metal dimer-anchored C2N monolayers as N2 fixation electrocatalysts

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Publication details

The article was received on 08 Aug 2018, accepted on 04 Sep 2018 and first published on 04 Sep 2018


Article type: Paper
DOI: 10.1039/C8TA07683A
Citation: J. Mater. Chem. A, 2018, Advance Article
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    Double-atom catalysts: transition metal dimer-anchored C2N monolayers as N2 fixation electrocatalysts

    X. Zhang, A. Chen, Z. Zhang and Z. Zhou, J. Mater. Chem. A, 2018, Advance Article , DOI: 10.1039/C8TA07683A

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