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

Masaya Imai; Yasuyuki Yokota; Ichiro Tanabe; Kouji Inagaki; Yoshitada Morikawa; Ken-ichi Fukui

doi:10.1039/C9CP06013H

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

Masaya Imai,

^a Yasuyuki Yokota,

*^b Ichiro Tanabe,

^a Kouji Inagaki,^c Yoshitada Morikawa

^cd and Ken-ichi Fukui

*^ae

Author affiliations

* Corresponding authors

^a Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan
E-mail: kfukui@chem.es.osaka-u.ac.jp

^b Surface and Interface Science Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan
E-mail: yyokota@riken.jp

^c Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan

^d Research Center for Ultra-Precision Science and Technology, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan

^e Department of Photomolecular Science, Institute of Molecular Science, Myodaiji, Okazaki, Aichi 444-8585, Japan

Abstract

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.

Supplementary files

Article information

DOI: https://doi.org/10.1039/C9CP06013H
Article type: Paper
Submitted: 05 Nov 2019
Accepted: 21 Dec 2019
First published: 23 Dec 2019

Download Citation

Phys. Chem. Chem. Phys., 2020,22, 1767-1773

Permissions

Request permissions

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

M. Imai, Y. Yokota, I. Tanabe, K. Inagaki, Y. Morikawa and K. Fukui, Phys. Chem. Chem. Phys., 2020, 22, 1767 DOI: 10.1039/C9CP06013H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Physical Chemistry Chemical Physics

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

Abstract

Supplementary files

Article information

Download Citation

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements