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.