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

• Main Authors: Moreno, Joaquin Lorenzo Valmoria, Kasai, Koichiro, David, Melanie Yadao, Nakanishi, Hiroshi, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2009
• Subjects: Hydrogen peroxide; Carbon nanotubes; Density functionals; Proton exchange membrane fuel cells; Cell membranes; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/3799; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4801/type/native/viewcontent/064219.html
• Institution: De La Salle University

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.