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. 105 248-253

Ämneskategorier

Oorganisk kemi

Kemiteknik

DOI

10.1016/j.electacta.2013.04.084