Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes. Issue 3 (4th February 2021) - Shermukhamedov, Shokirbek A.
Abstract: An Fe 3+/2+ redox couple in conducting single wall carbon nanotubes filled with water molecules is investigated in the framework of the electron transfer theory and with classical molecular dynamics simulations. The diameter of the nanotubes ranges from 0.8 nm to 3.5 nm. It can be concluded, qualitatively, that the electron transfer rate significantly increases with decreasing nanotube diameter. This effect is explained basically in terms of the solvent reorganization energy. Other factors that can affect the reaction rate are discussed as well. Abstract : Confined to the tube : In a theoretical study, both the water structure and the electron transfer (ET) process of an aqueous Fe 2+/3+ couple confined within single‐wall carbon nanotubes (CNTs) of variable diameter (0.8–3.5 nm) are investigated. It is found that the solvent reorganization energy in small CNTs is smaller than in bulk water, causing the electron transfer process in the redox couple to be faster.