Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

Oxides of small rhodium clusters : theoretical investigation of experimental reactivities

Tools
- Tools
+ Tools

Harding, D. J., Davies, R. D. L., Mackenzie, Stuart R. and Walsh, Tiffany R. (2008) Oxides of small rhodium clusters : theoretical investigation of experimental reactivities. Journal of Chemical Physics, Vol.129 (No.12). pp. 124304-1. doi:10.1063/1.2981810

Research output not available from this repository, contact author.
Official URL: http://dx.doi.org/10.1063/1.2981810

Request Changes to record.

Abstract

Density functional theory is used to investigate the structures of cationic rhodium cluster oxides, (RhOm+)-O-6 (m=1,4). On the monoxide and dioxide, the oxygen atoms occupy bridge sites, while on trioxide and tetroxide clusters, high-coordination sites are favored. A range of spin multiplicities are investigated for each cluster, with high spin multiplicities found to be less favored for the oxides compared with the naked metal clusters. The dissociation of nitric oxide on low-energy isomers of Rh6O4+ is investigated and found to be unfavorable compared to molecular adsorption due to a combination of thermodynamic and kinetic factors. These calculations are consistent with, and help to account for, the experimentally observed reactivity of rhodium and rhodium oxide clusters with nitric oxide [M. S. Ford et al., Phys. Chem. Chem. Phys. 7, 975 (2005)]. (C) 2008 American Institute of Physics.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science > Chemistry
Library of Congress Subject Headings (LCSH): Rhodium, Density functionals, Oxides, Microclusters, Reactivity (Chemistry)
Journal or Publication Title: Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: 28 September 2008
Dates:
DateEvent
28 September 2008Published
Volume: Vol.129
Number: No.12
Number of Pages: 7
Page Range: pp. 124304-1
DOI: 10.1063/1.2981810
Status: Peer Reviewed
Publication Status: Published
Funder: Engineering and Physical Sciences Research Council (EPSRC)

Data sourced from Thomson Reuters' Web of Knowledge

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item
twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us