Selenium-vacancy-rich WSe2 for nitrate electroreduction to ammonia

Peng Shen; Guohui Wang; Kai Chen; Jilong Kang; Dongwei Ma; Ke Chu

doi:10.1016/j.jcis.2022.09.012

Selenium-vacancy-rich WSe₂ for nitrate electroreduction to ammonia

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

Authors

Peng Shen¹, Guohui Wang¹, Kai Chen¹, Jilong Kang¹, Dongwei Ma², Ke Chu³

Affiliations

¹ School of Materials Science and Engineering, Lanzhou Jiaotong University, Lanzhou 730070, China.
² Key Laboratory for Special Functional Materials of Ministry of Education, School of Materials Science and Engineering, Henan University, Kaifeng 475004, China. Electronic address: madw@henu.edu.cn.
³ School of Materials Science and Engineering, Lanzhou Jiaotong University, Lanzhou 730070, China. Electronic address: chuk630@mail.lzjtu.cn.

PMID: 36088701
DOI: 10.1016/j.jcis.2022.09.012

Abstract

Electrocatalytic nitrate reduction to ammonia (NO₃RR) is an attractive route for renewable NH₃ electrosynthesis. Herein, we demonstrated Se-vacancy-rich WSe₂ (WSe_2-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.