Solvated protons in density functional theory - A few examples
Artikel i vetenskaplig tidskrift, 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.
Zundel ion
Eigen ion
DFT
Proton
Water bilayer
Författare
P. Quaino
PRELINE
N. B. Luque
Universität Ulm
G. Soldano
Universität Ulm
R. Nazmutdinov
Kazan National Research Technological University
E. Santos
Universität Ulm
Astronomía y Física
T. Roman
Universität Ulm
Angelica Lundin
Chalmers, Kemi- och bioteknik, Polymerteknologi
A. Gross
Universität Ulm
W. Schmickler
Universität Ulm
Electrochimica Acta
0013-4686 (ISSN)
Vol. 105 248-253Ämneskategorier
Oorganisk kemi
Kemiteknik
DOI
10.1016/j.electacta.2013.04.084