Solvated protons in density functional theory - A few examples
Journal article, 2013
We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.
Eigen ion
DFT
Zundel ion
Proton
Water bilayer
Author
P. Quaino
PRELINE
N. B. Luque
Universitat Ulm
G. Soldano
Universitat Ulm
R. Nazmutdinov
Kazan National Research Technological University
E. Santos
Astronomía y Física
Universitat Ulm
T. Roman
Universitat Ulm
Angelica Lundin
Chalmers, Chemical and Biological Engineering, Polymer Technology
A. Gross
Universitat Ulm
W. Schmickler
Universitat Ulm
Electrochimica Acta
0013-4686 (ISSN)
Vol. 105 248-253Subject Categories (SSIF 2011)
Inorganic Chemistry
Chemical Engineering
DOI
10.1016/j.electacta.2013.04.084