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

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Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles.

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11 p.: ill.

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Hu, Minmin; Linder, Douglas P.; Buongiorno Nardelli, Marco & Striolo, Alberto Creation Date: Unknown.

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This article is part of the collection entitled: UNT Scholarly Works and was provided by UNT College of Arts and Sciences to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 702 times , with 26 in the last month . More information about this article can be viewed below.

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Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles.

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11 p.: ill.

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Reprinted with permission from the Journal of Physical Chemistry C. Copyright 2013 American Chemical Society. http://pubs.acs.org/doi/abs/10.1021/jp3126285

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.

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

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

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  • Unknown

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  • June 24, 2013

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  • Nov. 8, 2013, 8:29 a.m.

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  • April 2, 2014, 2:45 p.m.

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Hu, Minmin; Linder, Douglas P.; Buongiorno Nardelli, Marco & Striolo, Alberto. Hydrogen Adsorption on Platinum-Gold Bimetallic Nanoparticles: A Density Functional Theory Study, article, Date Unknown; [Washington, DC]. (digital.library.unt.edu/ark:/67531/metadc228269/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.