Issue 14, 2018

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

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

Supplementary files

Article information

Article type
Paper
Submitted
26 Dec 2017
Accepted
02 Mar 2018
First published
02 Mar 2018

Phys. Chem. Chem. Phys., 2018,20, 9248-9255

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements