A defective MoS2 monolayer as an efficient electrocatalyst for the nitrogen reduction reaction: a combined theoretical and experimental study

Chaoqun Ma; Xu Yan; Hui He; Bingping Liu; Shihai Yan

doi:10.1039/D1SE00346A

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A defective MoS₂ monolayer as an efficient electrocatalyst for the nitrogen reduction reaction: a combined theoretical and experimental study†

Chaoqun Ma,^a Xu Yan,^a Hui He,^a Bingping Liu*^a and Shihai Yan

*^a

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* Corresponding authors

^a College of Chemistry & Pharmaceutical Sciences, Qingdao Agricultural University, Qingdao, China
E-mail: bpliu@qau.edu.cn, shyan@qau.edu.cn

Abstract

The enzymatic mechanism dominates the NRR on S vacancy defective MoS₂ (V_S-MoS₂) with a ΔG value of 0.48 eV for the potential-determining step (*N–NH → *NH–NH). Experimentally, V_S-MoS₂ exhibits higher yield (29.55 μg h⁻¹ mg_cat.⁻¹) and faradaic efficiency (4.58%) than other defective MoS₂ catalysts.

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Article information

DOI: https://doi.org/10.1039/D1SE00346A
Article type: Communication
Submitted: 09 Mar 2021
Accepted: 29 Mar 2021
First published: 29 Mar 2021

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Sustainable Energy Fuels, 2021,5, 2415-2418

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A defective MoS₂ monolayer as an efficient electrocatalyst for the nitrogen reduction reaction: a combined theoretical and experimental study

C. Ma, X. Yan, H. He, B. Liu and S. Yan, Sustainable Energy Fuels, 2021, 5, 2415 DOI: 10.1039/D1SE00346A

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