Journal
ACTA PHYSICO-CHIMICA SINICA
Volume 29, Issue 7, Pages 1461-1466Publisher
PEKING UNIV PRESS
DOI: 10.3866/PKU.WHXB201304081
Keywords
Polyphthalocyanine; Fe; Oxygen-reduction; Reactivity; Density functional theory
Categories
Funding
- National Natural Science Foundation of China [11247281]
- Beijing Natural Science Foundation, China [2120001]
- Excellent Youth Fund of Hebei Province Department of Education, China [Y2012010]
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The activity of a pyromellitimide-bridged polyphthalocyanine Fe(II) catalyst for O-2 reduction is studied by density functional theory calculations. Three model molecules with different polymerization degrees are designed to investigate O-2-reduction electrocatalytic reactivity. The molecular and electronic structures of the models and their O-2-complexes are optimized with BP86 functional and SVP basis sets. The central Fe atom in the catalyst binds O-2 by a double bond followed by a charge transfer to reduce O-2. This study indicates that the catalyst has potential for O-2-reduction electrocatalytic activity. The calculated frontier molecular orbitals and stabilities of the O-2-complexes demonstrate that catalysts with a higher polymerization degree and stronger electron-withdrawing groups will have higher activities for O-2 reduction. O-2-reduction activity of the catalyst is achieved via an electrocatalytic cycle.
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