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Title: Oxygen reduction by FeN4 - A DFT study
Authors: Rao, Ch Venkateswara
Viswanathan, B
Issue Date: Nov-2004
Publisher: NISCAIR-CSIR, India
IPC Code: Int. Cl.7 C07B 31/00
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.
Page(s): 2333-2335
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.43A(11) [November 2004]

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