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Materials 2017, 10(5), 549; doi:10.3390/ma10050549

DFT Study of the Oxygen Reduction Reaction Activity on Fe−N4-Patched Carbon Nanotubes: The Influence of the Diameter and Length

The Center of New Energy Materials and Technology, College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China
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Author to whom correspondence should be addressed.
Academic Editor: Ravi Pandey
Received: 6 April 2017 / Revised: 15 May 2017 / Accepted: 15 May 2017 / Published: 18 May 2017
(This article belongs to the Section Energy Materials)
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Abstract

The influences of diameter and length of the Fe−N4-patched carbon nanotubes (Fe−N4/CNTs) on oxygen reduction reaction (ORR) activity were investigated by density functional theory method using the BLYP/DZP basis set. The results indicate that the stability of the Fe−N4 catalytic site in Fe−N4/CNTs will be enhanced with a larger tube diameter, but reduced with shorter tube length. A tube with too small a diameter makes a Fe−N4 site unstable in acid medium since Fe−N and C−N bonds must be significantly bent at smaller diameters due to hoop strain. The adsorption energy of the ORR intermediates, especially of the OH group, becomes weaker with the increase of the tube diameter. The OH adsorption energy of Fe−N4/CNT with the largest tube diameter is close to that on Pt(111) surface, indicating that its catalytic property is similar to Pt. Electronic structure analysis shows that the OH adsorption energy is mainly controlled by the energy levels of Fe 3d orbital. The calculation results uncover that Fe−N4/CNTs with larger tube diameters and shorter lengths will exhibit better ORR activity and stability. View Full-Text
Keywords: Fe−N4 catalytic site; carbon nanotubes; oxygen reduction reaction; DFT Fe−N4 catalytic site; carbon nanotubes; oxygen reduction reaction; DFT
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MDPI and ACS Style

Chen, X.; Hu, R.; Bai, F. DFT Study of the Oxygen Reduction Reaction Activity on Fe−N4-Patched Carbon Nanotubes: The Influence of the Diameter and Length. Materials 2017, 10, 549.

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