Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface
 
research article

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Gono, Patrick  
•
Ambrosio, Francesco  
•
Pasquarello, Alfredo  
August 1, 2019
Journal Of Physical Chemistry C

We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results at the vacuum interface with the commonly used computational hydrogen electrode method, finding overall good agreement. The effect of the solvent is found to be twofold. First, the explicit treatment of the solvent can lead to equilibrium configurations differing from the relaxed structures without solvent. Second, the overpotentials can be affected by up to 0.5 eV. The energetics are subject to electrostatic effects at the interface rather than to modifications in the hydrogen bond network. These results provide a promising perspective on the of implicit models for treating the solvent.

  • Files
  • Details
  • Metrics
Type
research article
DOI
10.1021/acs.jpcc.9b05015
Web of Science ID

WOS:000479326300037

Author(s)
Gono, Patrick  
Ambrosio, Francesco  
Pasquarello, Alfredo  
Date Issued

2019-08-01

Published in
Journal Of Physical Chemistry C
Volume

123

Issue

30

Start page

18467

End page

18474

Subjects

Chemistry, Physical

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

coupled electron-transfer

•

rutile tio2(110) surface

•

water oxidation

•

excess electrons

•

energy-levels

•

tio2

•

reduction

•

mechanism

•

dynamics

•

electrocatalysis

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
August 25, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/160613
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés