Regulation of nitrogen reduction reaction catalytic performance by varying sp/sp2 hybrid carbon ratio in graphyne/graphene heterojunction catalysts

Abstract

This study investigates the impact of the sp/sp2 hybrid carbon ratio on the nitrogen reduction reaction (NRR) catalytic performance of γ-graphyne and graphene-based heterojunction catalysts. Through density of states (DOS) calculations, crystal orbital Hamiltonian population (COHP), and charge density difference plots, it is found that the sp/sp2 hybrid carbon ratio significantly influences the electronic properties and NRR activity of the catalysts. The Ti@GY1/Gr catalyst exhibites superior performance, attributed to its sensitivity to changes in the sp/sp2 hybrid environment, especially when combined with graphene. An increase in the sp/sp2 hybrid carbon ratio lead to a decrease in NRR activity, while also modulating the interaction between Ti and the carbon support. The findings highlight the importance of the sp/sp2 hybrid carbon ratio in regulating the electronic properties and catalytic performance of heterojunction catalysts, providing insights for the design of more efficient NRR catalysts.

Supplementary files

Article information

Article type
Communication
Submitted
14 Feb 2025
Accepted
12 Mar 2025
First published
12 Mar 2025

J. Mater. Chem. A, 2025, Accepted Manuscript

Regulation of nitrogen reduction reaction catalytic performance by varying sp/sp2 hybrid carbon ratio in graphyne/graphene heterojunction catalysts

Z. Yin, Z. Yang, Y. Bian, H. Zhao, B. Chen, Y. Liu, Y. Wang, Y. Deng and H. Wang, J. Mater. Chem. A, 2025, Accepted Manuscript , DOI: 10.1039/D5TA01226K

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