Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes: A theoretical study

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Journal of Physics Condensed Matter

Volume

21

Issue

6

Publication Date

1-1-2009

Abstract

We investigated the adsorption of hydrogen peroxide molecules on Fe-filled single-walled carbon nanotubes (SWNTs) based on density functional theory (DFT) calculations. The adsorption possibilities for the hydrogen peroxide molecule were tested by finding the minimum energy as a function of distance of the molecule from the Fe-filled SWNT. Stable structures were obtained by optimizing the hydrogen peroxide (H2O2) as it was adsorbed on to the Fe-filled SWNT. This study may serve as an initial investigation into the possibility of Fe-filled single-walled carbon nanotubes (SWNTs) as catalyst material for the proton exchange membrane fuel cell (PEMFC). © 2009 IOP Publishing Ltd.

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Digitial Object Identifier (DOI)

10.1088/0953-8984/21/6/064219

Disciplines

Physics

Keywords

Hydrogen peroxide; Carbon nanotubes; Density functionals; Proton exchange membrane fuel cells; Cell membranes

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