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 language | English |
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Pages (from-to) | 248-253 |
Number of pages | 6 |
Journal | Electrochimica Acta |
Volume | 105 |
DOIs | |
Publication status | Published - 30 Aug 2013 |
Externally published | Yes |
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