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A computational study of platinum adsorption on defective and non-defective silicon carbide nanotubes

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Abstract

Platinum adsorption on the pristine, Stone–Wales defect, and vacancy defects sites in (8,0) zigzag silicon carbide nanotubes are studied based on the spin-polarized density functional theory. The formation of the Stone–Wales defects with the axial bond rotation is more favorable than the circumferential one. In addition, the vacancy of the carbon atom is more desirable than the silicon atom. The stable adsorption sites and their binding energies on different defect types are analyzed and compared to those on the perfect side wall. It is determined that the adsorption of Pt atom on nine-membered ring in carbon vacancy defect is the most exothermic site. Thus, the presence of intrinsic defects can enhance the reactivity of silicon carbide nanotubes toward Pt atom. Furthermore, the dangling bonds are the main driving force in preventing Pt atom from clustering. It is noticeable that the systems with Pt atom remained semiconductor with direct band gaps. Pt atom on pristine and vacancy-defective silicon carbide nanotubes were positively charged, whereas on Stone–Wales structures, Pt atom gained some charge. In addition, only silicon vacancy structure as structure without Pt atom showed ferromagnetic ordering, while all the systems in presence of Pt atom exhibited non-magnetic moment.

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Acknowledgments

Computations were performed on the GPC supercomputer at the SciNet HPC Consortium. SciNet is funded by: the Canada Foundation for Innovation under the auspices of Compute Canada; the Government of Ontario; Ontario Research Fund-Research Excellence; and the University of Toronto. Further, we are grateful to Sanandaj Branch, Islamic Azad University Council for the financial support of this research.

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Authors and Affiliations

  1. Department of Chemistry, Sanandaj Branch, Islamic Azad University, P.O. Box 618, Sanandaj, Iran

    Farzad Molani

  2. Department of Chemistry, K. N. Toosi University of Technology, P.O. Box 15875-4416, Tehran, Iran

    Seifollah Jalili

  3. Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran, Iran

    Seifollah Jalili

  4. Department of Chemistry, Chemical Physics Theory Group, University of Toronto, 80 Saint George Street, Toronto, ON, M5S 3H6, Canada

    Jeremy Schofield

Authors
  1. Farzad Molani
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  2. Seifollah Jalili
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  3. Jeremy Schofield
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Correspondence to Farzad Molani.

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Molani, F., Jalili, S. & Schofield, J. A computational study of platinum adsorption on defective and non-defective silicon carbide nanotubes. Monatsh Chem 146, 883–890 (2015). https://doi.org/10.1007/s00706-014-1363-x

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  • DOI: https://doi.org/10.1007/s00706-014-1363-x

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