Optimising the platinum–carbon bond in nitrogen-doped single-walled carbon nanotubes

Abstract

The durability, high surface area and metallic properties demonstrated by single-walled carbon nanotubes (SWCNTs) show potential as a catalyst support. In this work, the effects of nitrogen doping of SWCNTs are examined using density functional theory. It will be shown that by adding nitrogen, the durability of a platinum catalyst, measured by the binding energy it has with the surface, increases with the number and proximity of N atoms to the carbon–platinum bond. A twofold increase in binding energy is measured and is due to the disruption that the N atoms cause locally in the surface at the C–Pt bond.

Keywords:

• single-walled carbon nanotubes
• density functional theory
• platinum catalyst
• nitrogen doping

Acknowledgements

The authors of this work would like to thank and acknowledge the Natural Sciences and Engineering Research Council of Canada (NSERC), the Ontario Research Fund (ORF), DGLEPM (Department of National Defense Canada), the High Performance Computing Virtual Laboratory, the Academic Research Program (RMC) and the Queen's – RMC Fuel Cell Research Centre for their generous support.