氢铵
离解(化学)
化学
分子动力学
碳纳米管
氢键
分子
氟
质子
从头算
共价键
从头算量子化学方法
计算化学
化学物理
物理化学
材料科学
纳米技术
有机化学
物理
量子力学
作者
Bradley F. Habenicht,Stephen J. Paddison,Mark E. Tuckerman
摘要
Proton dissociation and transfer were examined with ab initio molecular dynamics (AIMD) simulations of carbon nanotubes (CNT) functionalized with perfluorosulfonic acid (–CF2SO3H) groups with 1–3 H2O/SO3H. The CNT systems were constructed both with and without fluorine atoms covalently bound to the walls to elucidate the effects of the presence of a strongly hydrophobic environment, the fluorine, on proton dissociation, hydration, and stabilization. The simulations revealed that the dissociated proton was preferentially stabilized as a hydrated hydronium cation (i.e., Eigen like) in the fluorinated CNTs but as a Zundel (H5O2+) cation in the nonfluorinated CNTs. This feature is attributed to the fluorine atoms forming hydrogen bonds with the water molecules coordinated to the central hydronium ion.
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