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Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes: a theoretical study
1Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan. College of Science, De La Salle University, Taft Avenue, 1004 Manila, Philippines.
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 (H(2)O(2)) 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).
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