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Issue 24, 2019
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Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N2 to NH3: a density functional theory study

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Abstract

Nitrogen conversion into ammonia is a crucial reaction for many industrial manufacturing processes, but it is a challenging chemical reaction to achieve under ambient conditions. Herein, by using of density functional theory (DFT), we present a conductive metal–organic framework (MOF), which is based on an earth abundant element molybdenum and is used as an electrocatalyst for the nitrogen reduction reaction (NRR). With a highly ordered structure and feasibility in real applications, the Mo-based MOF , among a series newly fabricated 2D MOFs, exhibits an excellent catalytic performance for conversion of N2 into NH3 at room temperature with a very low overpotential of 0.18 V. This report provides atomic level insights to experimental researchers that the newly fabricated 2D MOFs with non-noble metals can be used as an efficient electrocatalyst for the NRR under mild conditions.

Graphical abstract: Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N2 to NH3: a density functional theory study

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Publication details

The article was received on 18 Mar 2019, accepted on 29 Apr 2019 and first published on 29 Apr 2019


Article type: Paper
DOI: 10.1039/C9TA02926E
J. Mater. Chem. A, 2019,7, 14510-14518

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    Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N2 to NH3: a density functional theory study

    Q. Cui, G. Qin, W. Wang, G. K. R., A. Du and Q. Sun, J. Mater. Chem. A, 2019, 7, 14510
    DOI: 10.1039/C9TA02926E

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