Hydrogen Adsorption on Platinum-Gold Bimetallic Nanoparticles: A Density Functional Theory Study Metadata

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Title

  • Main Title Hydrogen Adsorption on Platinum-Gold Bimetallic Nanoparticles: A Density Functional Theory Study

Creator

  • Author: Hu, Minmin
    Creator Type: Personal
    Creator Info: University of Oklahoma
  • Author: Linder, Douglas P.
    Creator Type: Personal
    Creator Info: Southwestern Oklahoma State University
  • Author: Buongiorno Nardelli, Marco
    Creator Type: Personal
    Creator Info: University of North Texas
  • Author: Striolo, Alberto
    Creator Type: Personal
    Creator Info: University of Oklahoma

Publisher

  • Name: American Chemical Society
    Place of Publication: [Washington, DC]

Date

  • Submission Date: 2013-06-24

Language

  • English

Description

  • Physical Description: 11 p.: ill.
  • Content Description: Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles.

Subject

  • Keyword: noble metals
  • Keyword: catalysts
  • Keyword: density functional theory
  • Keyword: nanoparticles

Source

  • Journal: Journal of Physical Chemistry C, 2013, Washington DC: American Chemical Society, pp. 15050-15060

Citation

  • Publication Title: Journal of Physical Chemistry C
  • Volume: 117
  • Issue: 29
  • Page Start: 15050
  • Page End: 15060
  • Peer Reviewed: True

Collection

  • Name: UNT Scholarly Works
    Code: UNTSW

Institution

  • Name: UNT College of Arts and Sciences
    Code: UNTCAS

Rights

  • Rights Access: public

Resource Type

  • Article

Format

  • Text

Identifier

  • DOI: 10.1021/jp3126285
  • Archival Resource Key: ark:/67531/metadc228269

Degree

  • Academic Department: Physics

Note

  • Display Note: Reprinted with permission from the Journal of Physical Chemistry C. Copyright 2013 American Chemical Society. http://pubs.acs.org/doi/abs/10.1021/jp3126285
  • Display Note: Abstract: Using ab initio density functional theory, we investigate how hydrogen interacts with Pt-Au bimetallic nanoparticles (NPs) of various compositions. Several Au, Pt, and Pt-Au NPs of 85 atoms are considered. The results indicate that both the adsorption energy and the geometry of the most favorable adsorption sites are dependent on the local distribution of metal atoms. On some adsorption sites, our results suggest that the hydrogen adsorption on Pt-Au NPs can be more favorable than that on monometallic Pt NPs of similar size. The results are interpreted with the aid of a number of electronic structure details, including d-band structure, density of states, electronic population, and charge density differences.