Issue 3, 2014

Absolute redox potential of liquid water: a first-principles theory

Abstract

A first-principles molecular dynamics method is proposed to calculate the absolute redox potentials of liquid water. The key of the method is the evaluation of the difference between the vacuum level and the average electrostatic potential inside liquid water, which employs an average over both space and time. By avoiding the explicit use of the Kohn–Sham levels, such as the position of the valence band maximum, as the reference energy for the excited electrons, we are able to calculate water redox potentials accurately using a semi-local density functional and an entropic contribution estimated from experimental data.

Graphical abstract: Absolute redox potential of liquid water: a first-principles theory

Article information

Article type
Edge Article
Submitted
14 Aug 2013
Accepted
20 Nov 2013
First published
21 Nov 2013

Chem. Sci., 2014,5, 1216-1220

Author version available

Absolute redox potential of liquid water: a first-principles theory

M. Lucking, Y. Sun, D. West and S. Zhang, Chem. Sci., 2014, 5, 1216 DOI: 10.1039/C3SC52287C

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