Alia Mejri1, Guillaume Herlem1, Fabien Picaud1. 1. Laboratoire de Nanomédecine, Imagerie et Thérapeutiques, EA4662, UFR Sciences et Techniques, Centre Hospitalier Universitaire et Université de Bourgogne Franche Comté, 16 Route de Gray, 25030 Besançon, France.
Abstract
In recent years and with the achievement of nanotechnologies, the development of experiments based on carbon nanotubes has allowed to increase the ionic permeability and/or selectivity in nanodevices. However, this new technology opens the way to many questionable observations, to which theoretical work can answer using several approximations. One of them concerns the appearance of a negative charge on the carbon surface, when the latter is apparently neutral. Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in low or ultra-high confinement. According to our calculations, there is high affinity of the carbon atom to the hydrogen ion in every situation, and to a lesser extent for the hydroxyl ion. The latter can only occur when the first hydrogen attack has been achieved. As a consequence, the functionalization of the carbon surface in the presence of an aqueous medium is activated by its protonation, then allowing the reactivity of the anion.
In recent years and with the achievement of nanotechnologies, the development of experiments based on carbonnanotubes has allowed to increase the ionic permeability and/or selectivity innanodevn class="Chemical">ices. However, this new technology opens the way to many questionable observations, to which theoretical work can answer using several approximations. One of them concerns the appearance of a negative charge on the carbon surface, when the latter is apparently neutral. Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in low or ultra-high confinement. According to our calculations, there is high affinity of the carbon atom to the hydrogen ion in every situation, and to a lesser extent for the hydroxyl ion. The latter can only occur when the first hydrogen attack has been achieved. As a consequence, the functionalization of the carbon surface in the presence of an aqueous medium is activated by its protonation, then allowing the reactivity of the anion.
Authors: L Fumagalli; A Esfandiar; R Fabregas; S Hu; P Ares; A Janardanan; Q Yang; B Radha; T Taniguchi; K Watanabe; G Gomila; K S Novoselov; A K Geim Journal: Science Date: 2018-06-22 Impact factor: 47.728
Authors: Yun-Chiao Yao; Amir Taqieddin; Mohammad A Alibakhshi; Meni Wanunu; Narayana R Aluru; Aleksandr Noy Journal: ACS Nano Date: 2019-11-07 Impact factor: 15.881
Authors: Nick Gerrits; Egidius W F Smeets; Stefan Vuckovic; Andrew D Powell; Katharina Doblhoff-Dier; Geert-Jan Kroes Journal: J Phys Chem Lett Date: 2020-12-09 Impact factor: 6.475