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Restructuring and Hydrogen Evolution on Sub-Nanosized PdxBy Clusters

Authors :
De Zhang
Ruijing Wang
Sijia Luo
Guangfeng Wei
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