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. 2023 Jan;629(Pt A):563-570.
doi: 10.1016/j.jcis.2022.09.012. Epub 2022 Sep 6.

Selenium-vacancy-rich WSe2 for nitrate electroreduction to ammonia

Peng Shen  1 , Guohui Wang  1 , Kai Chen  1 , Jilong Kang  1 , Dongwei Ma  2 , Ke Chu  3
Affiliations

Selenium-vacancy-rich WSe2 for nitrate electroreduction to ammonia

Peng Shen et al. J Colloid Interface Sci. 2023 Jan.

Abstract

Electrocatalytic nitrate reduction to ammonia (NO3RR) is an attractive route for renewable NH3 electrosynthesis. Herein, we demonstrated Se-vacancy-rich WSe2 (WSe2-x) nanoplatelets as a highly efficient NO3RR catalyst, exhibiting a NH3-Faradaic efficiency of 92.7 % with the corresponding NH3 yield of 2.42 mg h-1 cm-2 at -0.8 V, substantially surpassing Se-vacancy-free WSe2 nanoplatelets. Theoretical computations by density function theory calculations and molecular dynamics simulations revealed that the introduced Se-vacancy enabled the creation of unsaturated W sites as active centers to strongly activate the NO3- and reduce the reaction barriers to boost the NO3RR process.

Keywords: Density functional theory; Molecular dynamics simulations; Nitrate electroreduction; Vacancy engineering.

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Conflict of interest statement

Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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