Hydrogen Adsorption on Au-Supported Pt and Pd Nanoislands: A Computational Study of Hydrogen Coverage Effects

Overview

Journal J Phys Chem C Nanomater Interfaces

Publisher American Chemical Society

Date 2021 Jun 28

PMID 34178204

Citations 2

Authors

Juan A Santana

Joshua Melendez-Rivera

Affiliations

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Abstract

We have studied the dissociative adsorption of hydrogen under high coverage conditions of adsorbed hydrogen on Pd and Pt nanoislands supported on Au(111) using Density Functional Theory calculations. The results reveal that for Pd/Au(111), the free energy of hydrogen adsorption Δ is close to 0 kJ/mol when the coverage of adsorbed hydrogen is near 1 ML, where the available catalytic sites are located at the edges of the Pd nanoislands. In the case of Pt/Au(111), Δ ≈ 0 kJ/mol under a broad range of hydrogen coverage conditions, from 1 ML to 3 ML, depending on the size of the Pt nanoislands. This is the case because the available catalytic sites are located at both the steps and terraces of Pt nanoislands. These findings indicate that Au surfaces with Pd or Pt nanoislands offer catalytic sites with Δ ≈ 0 for hydrogen reactions, one key factor for an ideal electrocatalyst for hydrogen reactions.

Citing Articles

Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations.

Fernandez-Felix T, Santana J Surf Sci. 2021; 716.

PMID: 34737461 PMC: 8562674. DOI: 10.1016/j.susc.2021.121960.

Simulation of Metal-Supported Metal-Nanoislands: A Comparison of DFT Methods.

Vazquez-Lizardi G, Ruiz-Casanova L, Cruz-Sanchez R, Santana J Surf Sci. 2021; 712.

PMID: 34176977 PMC: 8224827. DOI: 10.1016/j.susc.2021.121889.

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