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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
Source PublicationELECTROCHIMICA ACTA
ISSN0013-4686
EISSN1873-3859
Volume154Pages:102-109
SubtypeArticle
AbstractMetal-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.
KeywordIron-phthalocyanine polymers Multi-walled carbon nanotubes Oxygen reduction reaction Density functional theory XAFS
Subject AreaElectrochemistry
DOI10.1016/j.electacta.2014.12.081
Indexed BySCI ; EI
Language英语
WOS Research AreaElectrochemistry
WOS SubjectElectrochemistry
WOS IDWOS:000349546500014
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/228117
Collection中国科学院高能物理研究所
Recommended Citation
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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