Open AccessHydrogen Adsorption on Au-Supported Pt and Pd Nanoislands: A Computational Study of Hydrogen Coverage Effects
Author(s) -
Juan A. Santana,
Joshua Meléndez-Rivera
Publication year - 2021
Publication title -
journal of physical chemistry. c./journal of physical chemistry. c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.0c11566
Subject(s) - hydrogen , catalysis , adsorption , density functional theory , electrocatalyst , chemistry , hydrogen fuel , materials science , inorganic chemistry , electrochemistry , computational chemistry , electrode , organic chemistry
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 G 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 G ≈ 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 G ≈ 0 for hydrogen reactions, one key factor for an ideal electrocatalyst for hydrogen reactions.