Nanotech 2009 Vol. 3
Nanotech 2009 Vol. 3
Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling

Carbon Nano Structures Chapter 7

Predicting PEMFC Pt Catalyst Durability using DFT

Authors: M.N. Groves, A. Chan, C. Malardier-Jugroot, M. Jugroot

Affilation: Royal Military College of Canada, Canada

Pages: 465 - 468

Keywords: PEMFC, Carbon Supported Catalyst

DFT calculations using B3LYP/Lanl2DZ on nitrogen doped graphene and single walled carbon nanotube structures are evaluated using Gaussian03 to measure the binding energy between its surface and a Pt atom. This is to characterize the durability of this type of support and improve the activity for a Pt catalyst in a proton exchange membrane fuel cell. We will discuss in detail the influence of the N-doping on the catalyst and on the surface 
in term of binding energy and electronic distribution. The results indicate that the Pt absorbs more strongly to a carbon nanostructure which have a larger number and more densely packed nitrogen atoms imbedded into it.

ISBN: 978-1-4398-1784-1
Pages: 694
Hardcopy: $179.95