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.

Ch Venkateswara Rao

Balasubramanian Viswanathan

ferrous ion

nitrogen

Oxygen

article

catalysis

chemical reaction

computer program

Density functional theory

Electrocatalytic activity

electrochemical analysis

electron transport

geometry

reaction analysis

reduction

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Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry

Oxygen reduction by FeN4 - A DFT study

Journal	Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
ISSN	03764710
Open Access	No