Journal article icon

Journal article

On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study.

Abstract:

Density functional theory is used to explore possible mechanisms that lead to water oxidation by a bimetallic manganese catalyst developed by McKenzie and co-workers. On the basis of our calculations we propose that the key active intermediate is a mixed valent Mn(III)(μ-O)Mn(IV)-O˙ oxyl radical species, the oxyl centre being the site of nucleophilic attack by water. The mixed-valent species is in equilibrium with an isomeric diamond-core Mn(IV)(μ-O)(2)Mn(IV) structure, which acts as reservoi...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1039/c0dt01362e

Authors


Sameera, WM More by this author
McKenzie, CJ More by this author
McGrady, JE More by this author
Journal:
Dalton transactions (Cambridge, England : 2003)
Volume:
40
Issue:
15
Pages:
3859-3870
Publication date:
2011-04-05
DOI:
EISSN:
1477-9234
ISSN:
1477-9226
URN:
uuid:ab7caad8-d2a0-4948-8c92-5e64b6118d00
Source identifiers:
124353
Local pid:
pubs:124353

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP