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Updated: Jun 17, 2025
Hydrogen Production and Utilization in a Membrane Reactor
Published on: March 10, 2023
Restructuring and Hydrogen Evolution on Sub-Nanosized PdxBy Clusters
De Zhang1, Ruijing Wang1, Sijia Luo1
1Shanghai Key Laboratory of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, Shanghai 200092, China.
Boron-doped palladium (Pd-B) clusters show high efficiency for the hydrogen evolution reaction (HER). DFT calculations reveal that Pd-B nanoparticles undergo structural reconstruction, enhancing HER activity compared to pure platinum or palladium.
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Platinum-group elements, particularly palladium (Pd), are explored as alternatives to platinum (Pt) for the hydrogen evolution reaction (HER).
- Understanding the structural dynamics and catalytic properties of nanoscale materials is crucial for developing efficient electrocatalysts.
Purpose of the Study:
- To investigate the stable structures of palladium-boron (Pd-B) clusters (PdxB, x = 6, 19, 44) using density functional theory (DFT).
- To reveal the in situ structural reconstruction of these clusters under acidic conditions.
- To evaluate the HER activity of Pd-B clusters and identify potential new electrocatalysts.
Main Methods:
- Density functional theory (DFT) computations were employed to model and analyze Pd-B cluster structures.
- In situ structural reconstruction under acidic conditions was simulated.
- Hydrogen evolution reaction (HER) activity was theoretically evaluated by calculating reaction barriers.
Main Results:
- The presence of boron (B) in Pd clusters prevents underpotential hydrogen adsorption and activates surface hydrogen atoms for HER.
- Theoretical calculations indicate a low reaction barrier of 0.36 eV for HER on ~1 nm sized Pd44B4 clusters.
- The HER activity of Pd-B clusters was found to be superior to similarly sized pure Pt and Pd2B nanoparticles.
Conclusions:
- Sub-nanosized Pd-B clusters exhibit ultra-high HER activity, positioning them as promising novel electrocatalysts.
- The study offers new insights into the structural reconstruction of small nanoparticles, guiding future nanocatalyst design.
- Pd-B clusters represent a potential advancement in efficient electrocatalysis for HER.
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