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Mo-based 2D MOF as a Highly Efficient Electrocatalyst for Reduction of N2 to NH3: A Density Functional Theory Study

Abstract

Nitrogen converting into ammonia is a crucial reaction for industrial manufacture, but it is a challenging chemical reaction occurring at ambient conditions. Herein, by the method of density functional theory (DFT), we present a conductive metal-organic framework (MOF), which is based on earth abundant element molybdenum using as an electrocatalyst for nitrogen reduction reaction (NRR). With high ordered structure and feasibility in real application, Mo-based MOF exhibits an excellent catalytic performance among a series newly fabricated 2D MOFs 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 MOF with non-noble metal can be used as an efficient electrocatalyst for NRR at mild conditions.

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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, Accepted Manuscript

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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.Rangaswamy, A. Du and Q. Sun, J. Mater. Chem. A, 2019, Accepted Manuscript , DOI: 10.1039/C9TA02926E

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