Tools
Tools
Shuttleworth, IG 
ORCID: https://orcid.org/0000-0001-8655-9718,
2017.
Development of the ReaxFF reactive force-field description of gold oxides.
The Journal of Physical Chemistry C, 121 (45), pp. 25255-25270.
ISSN 1932-7447
Preview |
Text
PubSub9531_Shuttleworth.pdf - Post-print Download (5MB) | Preview |
Abstract
For the investigation of the interaction between oxygen and gold over length- and time-scales which reflect the operation of real catalysts the reactive force-field (ReaxFF) description of the O/Au interaction has been developed. This development has been achieved in two stages; first, by fitting the parameters of the potential against an extensive set of both bulk and surface Au, O2 and gold oxides derived from full quantum mechanical simulations. The resulting potential has been used in a series of molecular dynamics (MD) simulations emulating the interaction between oxygen and the Au(111), the missing-row (1×2)-mr-Au(110), pairing-row (1×3)-pr-Au(110), trenched (1×3)-tr-Au(110) and added-row (2× 1)-ar-Au(100) surfaces. These simulations have shown, in agreement with experimental studies, that oxygen diffusion from the surface to the bulk is heavily limited and generally only possible when thermal processing has started melting the Au substrate. Grand canonical Monte Carlo/molecular dynamics (GC-MC/MD) simulations of Au nanoclusters have shown that the (111) and (100) facets of these particles are unreactive toward oxygen.
| Item Type: | Journal article |
|---|---|
| Publication Title: | The Journal of Physical Chemistry C |
| Creators: | Shuttleworth, I.G. |
| Publisher: | American Chemical Society |
| Date: | 16 November 2017 |
| Volume: | 121 |
| Number: | 45 |
| ISSN: | 1932-7447 |
| Identifiers: | Number Type 10.1021/acs.jpcc.7b08832 DOI |
| Divisions: | Schools > School of Science and Technology |
| Record created by: | Linda Sullivan |
| Date Added: | 20 Nov 2017 10:58 |
| Last Modified: | 01 Nov 2018 03:00 |
| URI: | https://irep.ntu.ac.uk/id/eprint/32047 |
Actions (login required)
 |
Edit View |
Statistics
Views
Views per month over past year
Downloads
Downloads per month over past year
