From two-dimension to one-dimension: the curvature effect of silicon-doped graphene and carbon nanotubes for oxygen reduction reaction

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  • Peng Zhang, Jiangsu Univ, Jiangsu University, Inst Adv Mat, Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science and Engineering, Jilin University
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  • Xiuli Hou, Jiangsu Univ, Jiangsu University, Inst Adv Mat
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  • Jianli Mi, Jiangsu Univ, Jiangsu University, Inst Adv Mat, Denmark
  • Yanqiong He, Jiangsu Univ, Jiangsu University, Inst Adv Mat
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  • Lin Lin, Jiangsu Univ, Jiangsu University, Sch Food & Biol Engn, Denmark
  • Qing Jiang, Jilin Univ, Jilin University, Minist Educ, Key Lab Automobile Mat
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  • MD Dong
For the goal of practical industrial development of fuel cells, inexpensive, sustainable, and highly efficient electrocatalysts for oxygen reduction reactions (ORR) are highly desirable alternatives to platinum (Pt) and other rare metals. In this work, based on density functional theory, silicon (Si)-doped carbon nanotubes (CNTs) and graphene as metal-free, low cost, and high-performance electrocatalysts for ORR are studied systematically. It is found that the curvature effect plays an important role in the adsorption and reduction of oxygen. The adsorption of O-2 becomes weaker as the curvature varies from positive values (outside CNTs) to negative values (inside CNTs). The free energy change of the rate-determining step of ORR on the concave inner surface of Si-doped CNTs is smaller than that on the counterpart of Si-doped graphene, while that on the convex outer surface of Si-doped CNTs is larger than that on Si-doped graphene. Uncovering this new ORR mechanism on silicon-doped carbon electrodes is significant as the same principle could be applied to the development of various other metal-free efficient ORR catalysts for fuel cell applications.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume16
Issue33
Pages (from-to)17479-17486
Number of pages8
ISSN1463-9076
DOIs
Publication statusPublished - 2014

    Research areas

  • METAL-FREE ELECTROCATALYSTS, DENSITY-FUNCTIONAL THEORY, RECENT PROGRESS, NITROGEN, CATALYSTS, ALLOY, BORON, NANOPARTICLES, PHOSPHORUS, MECHANISM

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