Output details
12 - Aeronautical, Mechanical, Chemical and Manufacturing Engineering
University College London
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Article title
Multiscale modeling reveals poisoning mechanisms of MgO-supported Au clusters in CO oxidation
Type
D - Journal article
Title of journal
Nano Letters
Article number
-
Volume number
12
Issue number
7
First page of article
3621
ISSN of journal
1530-6984
Year of publication
2012
URL
-
Number of additional authors
3
Additional information
We combined for the first time density functional theory calculations with the graph-theoretical kinetic Monte Carlo framework to explain the puzzling inactivity of MgO-supported Au6 toward the CO oxidation reaction. This effort is part of a larger research thrust aiming at bridging the “materials-gap” in computational catalysis. This challenge lies in the fact that real catalysts rarely behave like the bulk structures typically used to model them. We addressed the challenge by explicitly taking into account the structure and charge states of supported Au6. This is a transformative step towards the accurate modelling of real catalytic structures.
Interdisciplinary
-
Cross-referral requested
-
Research group
None
Proposed double-weighted
No
Double-weighted statement
-
Reserve for a double-weighted output
No
Non-English
No
English abstract
-
