Nitrogen-coordinated ruthenium on porous carbon enhanced hydrogen evolution reactions

被引：2

作者：

Chen, Xin ^{[1
]}

Wang, Kang ^{[2
]}

Xing, Xianran ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Inst Solid State Chem, Beijing Adv Innovat Ctr Mat Genome Engn, Beijing 100083, Peoples R China

[2] Univ Sci & Technol Beijing, Beijing Key Lab Sci & Applicat Funct Mol & Crystal, Beijing Adv Innovat Ctr Mat Genome Engn, Dept Chem & Chem Engn,Sch Chem & Biol Engn, Beijing 100083, Peoples R China

来源：

MATERIALS CHEMISTRY FRONTIERS | 2023年 / 8卷 / 01期

基金：

中央高校基本科研业务费专项资金资助;

关键词：

ELECTROLYTIC HYDROGEN; OXYGEN EVOLUTION; EFFICIENT; CATALYST; POINTS;

D O I：

10.1039/d3qm01082a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. The 4N-coordinated configuration would enhance the performance of hydrogen evolution reactions.

引用

页码：282 / 286

页数：5

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