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

doi:10.1016/j.electacta.2014.12.081

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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
	Peng, YX; Cui, LF; Yang, SF; Fu, JJ; Zheng, LR; Liao, Y; Li, K; Zuo, X; Xia, DG; Zheng LR(郑黎荣)
	2015
发表期刊	ELECTROCHIMICA ACTA
卷号	154 页码:102-109
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 activitywas 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. (C) 2014 Elsevier Ltd. All rights reserved.
文章类型	Article
关键词	Iron-phthalocyanine polymers Multi-walled carbon nanotubes Oxygen reduction reaction Density functional theory XAFS
学科领域	Electrochemistry
DOI	10.1016/j.electacta.2014.12.081
收录类别	SCI ; EI
WOS类目	Electrochemistry
WOS记录号	WOS:000349546500014
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.ihep.ac.cn/handle/311005/228117
专题	多学科研究中心
推荐引用方式 GB/T 7714	Peng, YX,Cui, LF,Yang, SF,et al. 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[J]. ELECTROCHIMICA ACTA,2015,154:102-109.
APA	Peng, YX.,Cui, LF.,Yang, SF.,Fu, JJ.,Zheng, LR.,...&郑黎荣.(2015).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.ELECTROCHIMICA ACTA,154,102-109.
MLA	Peng, YX,et al."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".ELECTROCHIMICA ACTA 154(2015):102-109.

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