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Strain and Low-Coordination Effects on Monolayer Nanoislands of Pd and Pt on Au(111): A Comparative Analysis Based on Density Functional Results.

Authors :
Santana JA
Cruz B
Melendez-Rivera J
Rösch N
Source :
The journal of physical chemistry. C, Nanomaterials and interfaces [J Phys Chem C Nanomater Interfaces] 2020 Jun 18; Vol. 124 (24), pp. 13225-13230. Date of Electronic Publication: 2020 May 27.
Publication Year :
2020

Abstract

Recent experiments demonstrated that the catalytic centers for the hydrogen evolution reaction (HER) are different on Pd and Pt nanoislands on Au(111). Inspired by these experiments, we examined the geometric, energetic, electronic and hydrogen adsorption properties of monolayer model nanoislands of Pd and Pt supported on Au(111) with density functional theory calculations. Accordingly, Au-tensile strain effects can be nearly 50% larger on the geometric structure of nanoislands of Pd on Au(111) than their Pt analogs, resulting on different electronic properties for these nanoislands. Despite these differences between Pd and Pt nanoisland on Au(111), our computational modelling of the hydrogen adsorption suggests that the unique catalytic centers for the HER on Pd and Pt nanoislands supported on Au(111) derive from the existence of low-coordinated adsorption sites and the intrinsic properties of Pd and Pt, but not from Au-tensile strain effects.<br />Competing Interests: The authors declare no competing financial interest.

Details

Language :
English
ISSN :
1932-7447
Volume :
124
Issue :
24
Database :
MEDLINE
Journal :
The journal of physical chemistry. C, Nanomaterials and interfaces
Publication Type :
Academic Journal
Accession number :
32952771
Full Text :
https://doi.org/10.1021/acs.jpcc.0c03151