Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect
ACS Publications. Most Trusted. Most Cited. Most Read
My Activity
CONTENT TYPES

Figure 1Loading Img
RETURN TO ISSUEPREVC: Chemical and Cata...C: Chemical and Catalytic Reactivity at InterfacesNEXT

Binding of Oxygen on Single-Atom Sites on Au/Pd(100) Alloys with High Gold Coverages

  • Nicholas Hopper
    Nicholas Hopper
    Department of Chemistry and Biochemistry, University of Wisconsin—Milwaukee, Milwaukee, Wisconsin 53211, United States
  • Theodore Thuening
    Theodore Thuening
    Department of Chemistry and Biochemistry, University of Wisconsin—Milwaukee, Milwaukee, Wisconsin 53211, United States
  • Sergio Manzi
    Sergio Manzi
    Departamento de Física, Laboratorio de Ciencias de Superficie y Medios Porosos, Universidad Nacional de San Luis, CONICET, Chacabuco 917, 5700 San Luis, Argentina
    More by Sergio Manzi
  • Michael Weinert
    Michael Weinert
    Department of Physics, University of Wisconsin—Milwaukee, Milwaukee, Wisconsin 53211, United States
  • , and 
  • Wilfred T. Tysoe*
    Wilfred T. Tysoe
    Department of Chemistry and Biochemistry, University of Wisconsin—Milwaukee, Milwaukee, Wisconsin 53211, United States
    *Email: [email protected]
Cite this: J. Phys. Chem. C 2021, 125, 18, 9715–9729
Publication Date (Web):May 3, 2021
https://doi.org/10.1021/acs.jpcc.1c00267
Copyright © 2021 American Chemical Society

    Article Views

    686

    Altmetric

    -

    Citations

    LEARN ABOUT THESE METRICS
    Other access options

    Abstract

    Abstract Image

    Oxygen adsorption was studied on a Au/Pd(100) single crystal as a model for single-atom-alloy catalysts since the surface contains isolated palladium atoms surrounded by gold at high gold coverages, and density functional theory calculations show sharp, atomlike palladium electron density of states, typical of single-atom alloy systems. Since O2 does not adsorb dissociatively on these high-gold-coverage alloys, atomic oxygen was dosed using ozone. The strength of oxygen adsorption was investigated by temperature-programmed desorption experiments on substrates with different gold coverages. Kinetic Monte Carlo simulations were used to determine the desorption activation energies from the experiments, which correlated well with the results of density functional theory calculations. These calculations also enabled the adsorbate energy levels to be identified. It has been proposed that adsorbate binding and reactivity are dominated by the atomlike states, but no simple atomlike quantum theory models could successfully describe the energy-level locations. However, good correlations were found between the binding energy and location of the d-band center, implying that the adsorbate interacts with the extended substrate energy bands rather than with a single localized state of the active component. Similar calculations were performed for a molecular system comprising molecular oxygen on the alloy with similar conclusions and where the O2 binding energy also correlates well with the d-band center energy.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

    Cited By

    This article is cited by 2 publications.

    1. Zhiqiang Liu, Pengyuan Qiu, Haoyang Sun, Li Sun, Zuoxiang Zeng, Zhen Liu. Oxygen effect on the synthesis of vinyl acetate on Pd (100) and Pd/Au (100) surfaces: A periodic DFT study. Molecular Catalysis 2023, 547 , 113337. https://doi.org/10.1016/j.mcat.2023.113337
    2. Ricardo Ruvalcaba, Jonathan Guerrero-Sanchez, Noboru Takeuchi, Francisco Zaera. Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study. Chemistry 2023, 5 (1) , 463-478. https://doi.org/10.3390/chemistry5010034