期刊
ELECTROCHIMICA ACTA
卷 105, 期 -, 页码 248-253出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2013.04.084
关键词
DFT; Proton; Water bilayer; Zundel ion; Eigen ion
资金
- Deutsche Forschungsgemeinschaft [Schm 344/34-1,2, SCHM 344/42-1,2, Sa 1770/1-1,2, FOR 1376]
- RFBR [11-03-01186-a]
- CONICET [PIP 112-201001-00411]
- DFG
- Baden-Wurttemberg grid
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. (c) 2013 Elsevier Ltd. All rights reserved.
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