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Probing the Influence of the Conjugated Structure and Halogen Atoms of Poly-​Iron-​Phthalocyanine on the Oxygen Reduction Reaction by X-​ray Absorption Spectroscopy and Density Functional Theory

  • [设施]:北京正负电子对撞机
  • [期刊/会议名称]:Electrochimica Acta
  • [摘要]:Metal-phthalocyanine (MPc) macrocyclic catalysts have been perceived as promising alternatives to Pt and Pt-based catalysts for the oxygen reduction reaction (ORR). However, the effect of different MPc molecular structures on the ORR has rarely been reported in depth. Herein, iron-phthalocyanine polymers (poly-FePcs) and multi-walled carbon nanotubes (MWCNTs) composites with different structures were synthesized using microwave method. The relationship between their molecular structure and electrocatalytic activity was fully revealed by density functional theory (DFT) and X-ray fine absorption spectroscopy (XAFS). DFT calculations revealed that the introduction of halogen atoms can increase the ion potential (IP) and the dioxo-binding energy () of the poly-FePcs. Meanwhile, their conjugated structure not only facilitates electronic transmission, but also significantly increases . XAFS analysis indicated that the poly-FePc/MWCNTs composites had a square planar structure and a smaller of phthalocyanine ring (Fe-N4 structure) skeleton structure radius when a larger conjugated structure or introduced halogen atoms was present. The experimental results suggest that the these changes in properties arising from the different structures of the MPc macrocyclic compounds led to a huge effect on their ORR electrochemical activities, and provide a guide to obtaining promising electrochemical catalysts.
  • [发表日期]:2014
  • [第一作者]:彭迎翔
  • [第一作者单位]:首都师范大学
  • [通讯作者]:左霞
  • [通讯作者单位]:首都师范大学
  • [论文类型]:0
  • [期刊分类]:SCI1区
  • [学科分类]:材料科学
  • [影响因子]:4.7
  • [关键词]:Iron-phthalocyanine polymers Multi-walled carbon nanotubes Oxygen reduction reaction Density functional theory XAFS
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