Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments.,The Journal of Physical Chemistry Letters

当前位置： X-MOL 学术 › J. Phys. Chem. Lett. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-06-09 , DOI: 10.1021/acs.jpclett.0c01141
Tamar Zelovich ₁ , Mark E Tuckerman _{1,

2,

3}

Affiliation

In functionalized nanoconfined environments of the type employed in the study of anion exchange membranes (AEMs), a unique set of water layers forms as a result of the presence of cations and the proximity of the waters to the edges of the confining volume. In this work, we employ fully atomistic ab initio molecular dynamics in order to provide a clear picture of the solvation patterns and diffusion mechanisms of the hydroxide ion within each water layer. We find that each water layer supports a particular dominant coordination pattern for the hydroxide ion and that these solvation complexes differ among the layers. As these solvation structures affect the rate of hydroxide diffusion, it is suggested that different water layers can either promote or suppress diffusion. We believe the results presented in this work elucidate water layer features that influence hydroxide transport and can provide a guide for engineering AEMs with high hydroxide conductivity.

中文翻译：

在功能化的纳米受限环境中，水分层影响氢氧化物的扩散。

在研究阴离子交换膜（AEM）的类型的功能化纳米受限环境中，由于阳离子的存在以及水与封闭空间边缘的接近，形成了一组独特的水层。在这项工作中，我们采用完全原子的从头算分子动力学，以提供每个水层中氢氧根离子的溶剂化模式和扩散机理的清晰图景。我们发现，每个水层均支持氢氧根离子的特定主导配位模式，并且这些溶剂化配合物在各层之间不同。由于这些溶剂化结构影响氢氧化物的扩散速率，因此建议不同的水层可以促进或抑制扩散。我们认为，这项工作中提出的结果阐明了影响氢氧化物传输的水层特征，并可以为具有高氢氧化物电导率的工程AEM提供指导。

更新日期：2020-07-02

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11