Solvated protons in density functional theory - A few examples

P. Quaino, N. B. Luque, G. Soldano, R. Nazmutdinov, E. Santos, T. Roman, A. Lundin, A. Groß, W. Schmickler

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)248-253
Number of pages6
JournalElectrochimica Acta
Volume105
DOIs
Publication statusPublished - 30 Aug 2013
Externally publishedYes

Bibliographical note

Funding Information:
Financial support by the Deutsche Forschungsgemeinschaft ( Schm 344/34-1,2 , SCHM 344/42-1,2 , Sa 1770/1-1,2 , and FOR 1376 ), by RFBR ( 11-03-01186-a ), and by CONICET ( PIP 112-201001-00411 ), and by the international cooperation between CONICET and DFG, are gratefully acknowledged. We thank CONICET, Argentina, for continued support. A generous grant of computing time from the Baden-Württemberg grid is gratefully acknowledged.

Keywords

  • DFT
  • Eigen ion
  • Proton
  • Water bilayer
  • Zundel ion

Fingerprint

Dive into the research topics of 'Solvated protons in density functional theory - A few examples'. Together they form a unique fingerprint.

Cite this