Solvated protons in density functional theory-A few examples

PAOLA QUAINO; NOELIA LUQUE; GERMAN SOLDANO; RENAT NAZMUTDINOV; ELIZABETH SANTOS; TANGLAW ROMAN; ANGELICA LUNDIN; AXEL GROSS; WOLFGANG SCHMICKLER

ELECTROCHIMICA ACTA

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2013 vol. 105 p. 248 - 253

0013-4686

We have investigated several ways of introducing a solvated proton into a DFT calculation in order tomimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and anEigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positivecharge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeedplus one. However, the distribution of the compensating charge on the cluster is quite different from thaton a plane metal surface.