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Updated: Jul 2, 2025

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Amorphous RuPd bimetallene for hydrogen evolution reaction in acidic and alkaline conditions: a first-principles
Manman Liu1, Xiaofeng Fan1, Xiaoqiang Cui1
1Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, and College of Materials Science and Engineering, Jilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy Materials, Jilin University, Changchun, 130012, China. xffan@jlu.edu.cn.
Amorphous metallene materials, like RuPd, significantly boost catalytic activity for the hydrogen evolution reaction (HER). This design strategy enhances noble metal catalysts for both acidic and alkaline conditions.
Area of Science:
- Materials Science
- Catalysis
- Electrochemistry
Background:
- Noble metals are crucial catalysts for the hydrogen evolution reaction (HER).
- Crystalline phases of metallene materials offer numerous active sites but lack sufficient intrinsic surface activity.
- Amorphous phases, with their inherent disorder, can enhance catalytic activity through unique surface coordination and charge polarization.
Purpose of the Study:
- To design and investigate an amorphous RuPd (am-RuPd) structure for improved HER catalysis.
- To explore the potential of amorphous metallene materials for efficient hydrogen evolution in both acidic and alkaline media.
- To provide a strategy for enhancing the intrinsic catalytic activity of noble metal-based catalysts.
Main Methods:
- Utilized first-principles molecular dynamics to design the amorphous RuPd structure.
- Calculated the free energy change of hydrogen adsorption for acidic HER performance.
- Determined the H2O dissociation energy barrier for alkaline HER.
Main Results:
- The amorphous RuPd structure exhibits significantly enhanced performance in acidic HER due to a near-zero free energy change for hydrogen adsorption.
- In alkaline conditions, am-RuPd shows a low H2O dissociation energy barrier of 0.49 eV.
- The predicted alkaline HER performance of am-RuPd surpasses that of platinum (Pt) nanocrystalline sheets.
Conclusions:
- Amorphous metallene materials offer a promising strategy for enhancing the intrinsic catalytic activity of noble metals.
- The designed am-RuPd catalyst demonstrates superior HER performance in both acidic and alkaline electrolytes.
- This work presents a novel approach for designing efficient HER catalysts based on metallene materials for diverse applications.
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