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Updated: Jan 15, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Enhanced hydrogen evolution reaction catalysis via ruthenium single-atom decoration on biphenylene: a DFT study
Shikai Sun1, Manman Liu1,2, David J Singh1,3
1Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, and College of Materials Science and Engineering, Jilin University, Changchun, 130012, China. xffan@jlu.edu.cn.
None:
The development of efficient, cost-effective, and durable electrocatalysts for the hydrogen evolution reaction (HER) remains a cornerstone for realizing sustainable hydrogen energy. However, highly efficient catalysts with low cost for the HER are still very limited. In this study, we employ spin-polarized density functional theory calculations to investigate the catalytic performance of ruthenium (Ru) single-atom catalysts (SACs) anchored on a biphenylene (BPN) substrate. It is found that the unique two-dimensional architecture and electronic characteristics of BPN offer a promising platform for hosting isolated metal atoms. The Ru atom is found to preferentially anchor at the C4 hollow site, yielding a ΔGH* of -0.093 eV, comparable to H on Pt. Furthermore, two Ru decorated BPN (2Ru-BPN) is energetically stable and used as a double atom catalyst (DAC). The active site in 2Ru-BPN can facilitate multiple hydrogen adsorptions with a Gibbs free energy change of about -0.12 eV, and thus promote the H2 evolution along the Tafel pathway under thermoneutral conditions. Thus, this work provides a theoretical blueprint for designing high-performance Ru-based SACs and reinforces the potential of BPN as a next-generation catalyst support in hydrogen production.
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