Restructuring and Hydrogen Evolution on Sub-Nanosized Pd_xB_y Clusters.

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 Pd_xB_y (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

SUBMITTER: Zhang 

PROVIDER: S-EPMC11314066 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature