Predicting PEMFC Pt Catalyst Durability using DFT

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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.

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Journal: TechConnect Briefs
Volume: 3, Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling
Published: May 3, 2009
Pages: 465 - 468
Industry sector: Advanced Materials & Manufacturing
Topic: Carbon Nano Structures & Devices
ISBN: 978-1-4398-1784-1