Issue 1, 2024

Nitrogen-coordinated ruthenium on porous carbon enhanced hydrogen evolution reactions

Abstract

Hydrogen evolution reactions (HERs) play an important role in sustainable energy conversion technologies. Single-atom metal-based catalysts show better performance than bulk-phase catalysts in the HER process. However, it is still highly desirable to search an alternative catalyst to commercial Pt-based catalysts owing to the scarcity problem of Pt. In this work, theoretical calculations were performed for carbon-supported nitrogen-coordinated Ru single-atom systems. The calculation results indicated that the four-nitrogen coordinated pyrrolic-Ru configuration shows the best catalytic performance for the HER process, which has an energy barrier of +0.09 eV. The nitrogen-coordinated system significantly enhances the Ru bulk system with an energy barrier of −0.62 eV. Electron charge density analysis revealed that the N-coordinated configuration gives rise to electron accumulation on Ru-centered areas, which is favorable for hydrogen adsorption during HERs.

Graphical abstract: Nitrogen-coordinated ruthenium on porous carbon enhanced hydrogen evolution reactions

Article information

Article type
Research Article
Submitted
07 Oct 2023
Accepted
31 Oct 2023
First published
20 Nov 2023

Mater. Chem. Front., 2024,8, 282-286

Nitrogen-coordinated ruthenium on porous carbon enhanced hydrogen evolution reactions

X. Chen, K. Wang and X. Xing, Mater. Chem. Front., 2024, 8, 282 DOI: 10.1039/D3QM01082A

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