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Oxygen reduction by FeN4 - A DFT study
Ch Venkateswara Rao, Balasubramanian Viswanathan
Published in
2004
Volume: 43
   
Issue: 11
Pages: 2333 - 2335
Abstract
DFT calculations have been performed to study the electrocatalytic activity of FeN4 for the reduction of O2. This study shows that the same symmetry, energy and directional nature of the HOMO of FeN4 with that of the π* orbital of O2 initiates and facilitates its reduction.
About the journal
JournalIndian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
ISSN03764710
Open AccessNo
Concepts (14)
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    Ferrous ion
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    Nitrogen
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    Oxygen
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    Article
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    Catalysis
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    Chemical reaction
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    Computer program
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    Density functional theory
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    Electrocatalytic activity
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    Electrochemical analysis
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    Electron transport
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    Geometry
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    Reaction analysis
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    Reduction