Hydrogen Adsorption on Platinum-Gold Bimetallic Nanoparticles: A Density Functional Theory Study Metadata
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- Main Title Hydrogen Adsorption on Platinum-Gold Bimetallic Nanoparticles: A Density Functional Theory Study
Author: Hu, MinminCreator Type: PersonalCreator Info: University of Oklahoma
Author: Linder, Douglas P.Creator Type: PersonalCreator Info: Southwestern Oklahoma State University
Author: Buongiorno Nardelli, MarcoCreator Type: PersonalCreator Info: University of North Texas
Author: Striolo, AlbertoCreator Type: PersonalCreator Info: University of Oklahoma
Name: American Chemical SocietyPlace of Publication: [Washington, DC]
- Submission Date: 2013-06-24
- Physical Description: 11 p.: ill.
- Content Description: Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles.
- Keyword: noble metals
- Keyword: catalysts
- Keyword: density functional theory
- Keyword: nanoparticles
- Journal: Journal of Physical Chemistry C, 2013, Washington DC: American Chemical Society, pp. 15050-15060
- Publication Title: Journal of Physical Chemistry C
- Volume: 117
- Issue: 29
- Page Start: 15050
- Page End: 15060
- Peer Reviewed: True
Name: UNT Scholarly WorksCode: UNTSW
Name: UNT College of Arts and SciencesCode: UNTCAS
- Rights Access: public
- DOI: 10.1021/jp3126285
- Archival Resource Key: ark:/67531/metadc228269
- Academic Department: Physics
- 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.