Nano Science and Technology Institute
Nanotech 2009 Vol. 3
Nanotech 2009 Vol. 3
Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling
Chapter 7: Carbon Nano Structures

Predicting PEMFC Pt Catalyst Durability using DFT

Authors:M.N. Groves, A. Chan, C. Malardier-Jugroot, M. Jugroot
Affilation:Royal Military College of Canada, CA
Pages:465 - 468
Keywords:PEMFC, Carbon Supported Catalyst
Abstract: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.
Predicting PEMFC Pt Catalyst Durability using DFTView PDF of paper
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