Citation: SUN Xiao-Ran, LI Guang-Yue, XIA Ding-Guo, ZHANG Li-Mei, LI Fan. Oxygen-Reduction Reaction of Pyromellitimide-Bridged Polyphthalocyanine Fe(II)[J]. Acta Physico-Chimica Sinica, ;2013, 29(07): 1461-1466. doi: 10.3866/PKU.WHXB201304081 shu

Oxygen-Reduction Reaction of Pyromellitimide-Bridged Polyphthalocyanine Fe(II)

1.
1 College of Chemical and Envioramental Engineering, Beijing Industry University, Beijing 100086, P. R. China;
2 College of Engineering, Peking University, Beijing 100871, P. R. China;
3 College of Chemical Engineering, Hebei United University, Tangshan 063009, Hebei Province, P. R. China

Received Date: 18 January 2013
Available Online: 8 April 2013
Fund Project: 国家自然科学基金(11247281) (11247281) 北京市自然科学基金(2120001) (2120001)河北省优秀青年基金(Y2012010)资助项目 (Y2012010)

The activity of a pyromellitimide-bridged polyphthalocyanine Fe(II) catalyst for O₂ reduction is studied by density functional theory calculations. Three model molecules with different polymerization degrees are designed to investigate O₂-reduction electrocatalytic reactivity. The molecular and electronic structures of the models and their O₂-complexes are optimized with BP86 functional and SVP basis sets. The central Fe atom in the catalyst binds O₂ by a double bond followed by a charge transfer to reduce O₂. This study indicates that the catalyst has potential for O₂-reduction electrocatalytic activity. The calculated frontier molecular orbitals and stabilities of the O₂-complexes demonstrate that catalysts with a higher polymerization degree and stronger electron-withdrawing groups will have higher activities for O₂ reduction. O₂-reduction activity of the catalyst is achieved via an electrocatalytic cycle.
- Polyphthalocyanine,
- Fe,
- Oxygen-reduction,
- Reactivity,
- Density functional theory
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