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Issue 14, 2018
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Single transition metal atom embedded into a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis

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Abstract

The electrochemical reduction of N2 to NH3 (NRR) under ambient conditions is significant for sustainable agriculture. Here, by means of density functional theory (DFT) computations, the potential of a series of single transition metal (TM) atoms embedded into a MoS2 monolayer with an S-vacancy (TM/MoS2) as electrocatalysts for NRR was systematically investigated. Our DFT results revealed that among all these considered candidate catalysts, the single Mo atom embedded into the MoS2 nanosheet was found to be the most active catalyst for NRR with an onset potential of −0.53 V, in which the hydrogenation of the adsorbed N2* to N2H* is the potential-determining step. The high stabilization of the N2H* species is responsible for the superior performance of the embedded Mo atom for the NRR, which is well consistent with its d-band center. Our findings may facilitate the further design of single-atom electrocatalysts with high efficiency for NH3 synthesis at room temperature.

Graphical abstract: Single transition metal atom embedded into a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis

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Publication details

The article was received on 26 Dec 2017, accepted on 02 Mar 2018 and first published on 02 Mar 2018


Article type: Paper
DOI: 10.1039/C7CP08626A
Citation: Phys. Chem. Chem. Phys., 2018,20, 9248-9255
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    Single transition metal atom embedded into a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis

    J. Zhao, J. Zhao and Q. Cai, Phys. Chem. Chem. Phys., 2018, 20, 9248
    DOI: 10.1039/C7CP08626A

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