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

Description:

Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles.

Creator(s):
Creation Date: Unknown
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
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Total Uses: 66
Past 30 days: 17
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Creator (Author):
Hu, Minmin

University of Oklahoma

Creator (Author):
Linder, Douglas P.

Southwestern Oklahoma State University

Creator (Author):
Buongiorno Nardelli, Marco

University of North Texas

Creator (Author):
Striolo, Alberto

University of Oklahoma

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, DC]
Date(s):
  • Submitted: June 24, 2013
Description:

Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles.

Degree:
Department: Physics
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

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.

Physical Description:

11 p.: ill.

Language(s):
Subject(s):
Keyword(s): noble metals | catalysts | density functional theory | nanoparticles
Source: Journal of Physical Chemistry C, 2013, Washington DC: American Chemical Society, pp. 15050-15060
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1021/jp3126285
  • ARK: ark:/67531/metadc228269
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Physical Chemistry C
Volume: 117
Issue: 29
Page Start: 15050
Page End: 15060
Peer Reviewed: Yes