File Download

There are no files associated with this item.

  • Find it @ UNIST can give you direct access to the published full text of this article. (UNISTARs only)

Views & Downloads

Detailed Information

Cited time in webofscience Cited time in scopus
Metadata Downloads

First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions

Author(s)
Seo, Dong-HwaShin, HyeyoungKang, KisukKim, HyungjunHan, Sang Soo
Issued Date
2014-06
DOI
10.1021/jz500496e
URI
https://scholarworks.unist.ac.kr/handle/201301/30536
Fulltext
https://pubs.acs.org/doi/abs/10.1021/jz500496e
Citation
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.11, pp.1819 - 1824
Abstract
We report an innovative route for designing novel functional alloys based on first-principles calculations, which is an isoelectronic solid solution (ISS) of two metal elements to create new characteristics that are not native to the constituent elements. Neither Rh nor Ag exhibits hydrogen storage properties, whereas the Rh50Ag50 ISS exhibits properties similar to Pd; furthermore, Au cannot dissociate H-2, and Ir has a higher energy barrier for the H-2 dissociation reaction than Pt, whereas the Ir50Au50 ISS can dissociate H-2 in a similar way to Pt. In the periodic table, Pd is located between Rh and Ag, and Pt is located between Ir and Au, leading to similar atomic and electronic structures between the pure metals (Pd and Pt) and the ISS alloys (Rh50Ag50 and Ir50Au50). From a practical perspective, the Ir Au ISS would be more cost-effective to use than pure Pt, and could exhibit catalytic activity equivalent to Pt. Therefore, the Ir50Au50 ISS alloy can be a potential catalyst candidate for the replacement of Pt.
Publisher
American Chemical Society
ISSN
1948-7185
Keyword
REACTIVITYADSORPTIONREDUCTIONSURFACESOXYGENMODEL

qrcode

Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.