Oxygen reduction by FeN4 - A DFT study

Date Issued
2004
Author(s)
Rao, CV
Viswanathan, B
Abstract
DFT calculations have been performed to study the electrocatalytic activity of FeN4 for the reduction of O-2. This study shows that the same symmetry, energy and directional nature of the HOMO of FeN4 with that of the pi* orbital of O-2 initiates and facilitates its reduction.
Volume
43