On the mechanism of water oxidation by a bimetallic manganese catalyst: a density functional study.
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 spe...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2011
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