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Journal article

CO oxidation catalysed by Pd-based bimetallic nanoalloys

Abstract:

Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys. We show that dramatic geometry change between the reaction intermediates can lead to very high energy barriers and thus be prohibitive for the whole process. This introduces challenges for both the design of new catalysts, and theoretical methods employe...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1039/C5CP00889A

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Publisher:
Royal Society of Chemistry Publisher's website
Journal:
Physical Chemistry Chemical Physics Journal website
Publication date:
2015-01-01
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Source identifiers:
507008
Keywords:
Pubs id:
pubs:507008
UUID:
uuid:c0d6e30c-bb85-43fe-b709-7b97469e4189
Local pid:
pubs:507008
Deposit date:
2015-06-11

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