Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes: A theoretical study
College of Science
Journal of Physics Condensed Matter
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.
Digitial Object Identifier (DOI)
Moreno, J. V., Kasai, K., David, M. Y., Nakanishi, H., & Kasai, H. (2009). Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes: A theoretical study. Journal of Physics Condensed Matter, 21 (6) https://doi.org/10.1088/0953-8984/21/6/064219
Hydrogen peroxide; Carbon nanotubes; Density functionals; Proton exchange membrane fuel cells; Cell membranes