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Restructuring and Hydrogen Evolution on Sub-Nanosized PdxBy Clusters
- Source :
- Molecules, Vol 29, Iss 15, p 3549 (2024)
- Publication Year :
- 2024
- Publisher :
- MDPI AG, 2024.
-
Abstract
- As a Pt-group element, Pd has been regarded as one of the alternatives to Pt-based catalysts for the hydrogen evolution reaction (HER). Herein, we performed density functional theory (DFT) computations to explore the most stable structures of PdxBy (x = 6, 19, 44), revealed the in situ structural reconstruction of these clusters under acidic conditions, and evaluated their HER activity. We found that the presence of B can prevent underpotential hydrogen adsorption and activate the H atoms on the cluster surface for the HER. The theoretical calculations show that the reaction barrier for the HER on ~1 nm sized Pd44B4 can be as low as 0.36 eV, which is even lower than for the same-sized Pt and Pd2B nanoparticles. The ultra-high HER activity of sub-nanosized PdxBy clusters makes them a potential new and efficient HER electro-catalyst. This study provides new ideas for evaluating and designing novel nanocatalysts based on the structural reconstruction of small-sized nanoparticles in the future.
Details
- Language :
- English
- ISSN :
- 29153549 and 14203049
- Volume :
- 29
- Issue :
- 15
- Database :
- Directory of Open Access Journals
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.9c268f50ac04d49a0701e6744552a74
- Document Type :
- article
- Full Text :
- https://doi.org/10.3390/molecules29153549