Design of single-atom catalysts on S-functionalized Mxenes for enhanced activity and selectivity in N2 electroreduction

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Design of single-atom catalysts on S-functionalized Mxenes for enhanced activity and selectivity in N2 electroreduction
Title:
Design of single-atom catalysts on S-functionalized Mxenes for enhanced activity and selectivity in N2 electroreduction
Journal Title:
Applied Catalysis A: General
Keywords:
Publication Date:
22 September 2022
Citation:
Huang, B., Yang, J., Ren, G., Qian, Y., & Zhang, Y.-W. (2022). Design of single-atom catalysts on S-functionalized Mxenes for enhanced activity and selectivity in N2 electroreduction. Applied Catalysis A: General, 646, 118886. https://doi.org/10.1016/j.apcata.2022.118886
Abstract:
Design of high-performance catalysts is one of the key research focuses in electrochemical nitrogen reduction reaction (NRR). Single atom catalysts (SACs) hosted by a suitable template can be a potential candidate for NRR. Recently, two-dimensional (2D) S-functionalized Ti2C (Ti2CS2) and Nb2C (Nb2CS2) MXenes have been successfully synthesized. Here, we screen 18 different single metal atoms on these S-functionalized MXenes by examining their NRR activity and selectivity using the state-of-the-art density functional theory calculations. The calculated free energy change between the first H+/e− pair reduction step and the last H+/e− pair reduction step suggests that Mo@MXene, Nb@MXene and V@MXene are the suitable candidates. The calculation results further reveal that V and Nb on Ti2CS2 and Nb2CS2 weaken the *N adsorption, leading to an enhanced performance in NRR. Our analyses on the electronic properties, structural stability as well as HER indicate that Mo@Nb2CS2 system overall is a highly promising NRR catalyst. The present work provides an interesting route to design SACs based on the S-functionalized MXenes
License type:
Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
Funding Info:
This research / project is supported by the National Research Foundation - Competitive Research Programme
Grant Reference no. : NRF-CRP24-2020-0002

This research / project is supported by the A*STAR, SERC - Central Research Fund
Grant Reference no. : NA
Description:
ISSN:
0926-860X
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