Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation

被引：6

作者：

Imai, Masaya ^{[1
]}

Yokota, Yasuyuki ^{[2
]}

Tanabe, Ichiro ^{[1
]}

Inagaki, Kouji ^{[3
]}

Morikawa, Yoshitada ^{[3
,4
]}

Fukui, Ken-ichi ^{[1
,5
]}

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, 1-3 Machikaneyama, Toyonaka, Osaka 5608531, Japan

[2] RIKEN, Surface & Interface Sci Lab, 2-1 Hirosawa, Wako, Saitama 3510198, Japan

[3] Osaka Univ, Dept Precis Sci & Technol, Grad Sch Engn, 2-1 Yamada Oka, Suita, Osaka 5650871, Japan

[4] Osaka Univ, Res Ctr Ultra Precis Sci & Technol, Grad Sch Engn, 2-1 Yamada Oka, Suita, Osaka 5650871, Japan

[5] Inst Mol Sci, Dept Photomol Sci, Okazaki, Aichi 4448585, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2020年 / 22卷 / 03期

基金：

日本学术振兴会;

关键词：

PARTICLE MESH EWALD; IN-SITU; COMPUTER-SIMULATION; INTERFACIAL WATER; GRAPHENE SHEETS; SOLVENT MODEL; IONIC LIQUID; DOUBLE-LAYER; SURFACE; GROMACS;

D O I：

10.1039/c9cp06013h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Focusing on the electric double layer formed at aqueous solution/graphite electrode interfaces, we investigated the relationship between the mobility of interfacial water and its hydrogen bonding networks by using molecular dynamics simulations. We focused on the mobility of the first hydration layer constructed nearest to the electrode. The mobility was determined by calculating the diffusion coefficient which showed an opposite trend to that of the applied potential polarity. The mobility decreased upon positive potentials while showing an increase upon negative potentials, which is rationalized by the strength of the interfacial hydrogen bonding networks.

引用

页码：1767 / 1773

页数：7

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