Papers

Peer-reviewed
2020

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

Physical Chemistry Chemical Physics
  • Masaya Imai
  • ,
  • Yasuyuki Yokota
  • ,
  • Ichiro Tanabe
  • ,
  • Kouji Inagaki
  • ,
  • Yoshitada Morikawa
  • ,
  • Ken-ichi Fukui

Volume
22
Number
3
First page
1767
Last page
1773
Language
Publishing type
Research paper (scientific journal)
DOI
10.1039/C9CP06013H
Publisher
Royal Society of Chemistry ({RSC})

This journal is © the Owner Societies. 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.

Link information
DOI
https://doi.org/10.1039/C9CP06013H
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/31899463
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85078484372&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85078484372&origin=inward
ID information
  • DOI : 10.1039/C9CP06013H
  • ISSN : 1463-9076
  • ORCID - Put Code : 66751431
  • Pubmed ID : 31899463
  • SCOPUS ID : 85078484372

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