Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes

被引：144

作者：

Cao, Zhen ^{[1
]}

Peng, Yuxing ^{[2
,3
]}

Yan, Tianying ^{[1
]}

Li, Shu ^{[1
]}

Li, Ailin ^{[1
]}

Voth, Gregory A. ^{[2
,3
]}

机构：

[1] Nankai Univ, Inst New Energy Mat Chem, Dept Chem Mat, Tianjin 300071, Peoples R China

[2] Univ Chicago, Dept Chem, James Franck Inst, Chicago, IL 60637 USA

[3] Univ Chicago, Computat Inst, Chicago, IL 60637 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2010年 / 132卷 / 33期

关键词：

VALENCE-BOND MODEL; BIOMOLECULAR SYSTEMS; COMPUTER-SIMULATION; HYDRATED PROTON; SOLVATION; DYNAMICS; CHANNEL;

D O I：

10.1021/ja1046704

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A reactive molecular dynamics simulation employing the multistate empirical valence bond (MS-EVB) methodology is reported for the hydration structure of an excess proton in a (6,6) carbon nanotube as well as for the mechanism of proton transport (PT) within the nanoconfined environment. The proton is found to be hydrated in a distorted Zundel cation (H5O2+) form within the one-dimensional, confined water chain. Proton transfer events occur via a "Zundel-Zundel" mechanism through a transient H7O3+ intermediate that differs significantly from the "Eigen-Zundel-Eigen" mechanism found in bulk water.

引用

页码：11395 / 11397

页数：3

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