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A DFT Screening of Single Transition Atoms Supported on MoS2 as Highly Efficient Electrocatalysts for Nitrogen Reduction Reaction

Abstract

The development of low-cost and highly efficient materials for electrocatalytical nitrogen reduction reaction (NRR) under ambient conditions is an attractive and challenging topic in chemistry. In this study, the electrocatalytic performance of a series of transition metal (TM) atoms supported on MoS2 nanosheet (TM@MoS2) was systematically investigated using density function theory (DFT) calculations. It was found that the Re supported on MoS2 (Re@MoS2) has the best NRR catalytic activity with a limiting potential of –0.43 V, along with the high selectivity over the competing hydrogen evolution reaction (HER). Moreover, the ab initio molecular dynamics simulations (AIMD) at 500 K and density of states (DOS) calculations indicated high thermodynamic stability and excellent electrical conductivity of Re@MoS2. A linear trend between several parameters of single atom catalysts (SACs) and the adsorption Gibbs free energy change of the NH species (∆G*NH) was observed, indicating later as a simple descriptor for the facilitated screening of novel SACs. These results pave the way for exploring the novel, highly efficient electrocatalysts for electrochemical NRR under ambient conditions.

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Article information


Submitted
02 Jan 2020
Accepted
25 Mar 2020
First published
26 Mar 2020

Nanoscale, 2020, Accepted Manuscript
Article type
Paper

A DFT Screening of Single Transition Atoms Supported on MoS2 as Highly Efficient Electrocatalysts for Nitrogen Reduction Reaction

X. Zhai, L. Li, X. Liu, Y. Li, J. yang, D. Yang, J. Zhang, H. Yan and G. Ge, Nanoscale, 2020, Accepted Manuscript , DOI: 10.1039/D0NR00030B

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