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

doi:10.1016/j.electacta.2013.04.084

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 journal › Article › peer-review

32 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 language	English
Pages (from-to)	248-253
Number of pages	6
Journal	Electrochimica Acta
Volume	105
DOIs	https://doi.org/10.1016/j.electacta.2013.04.084
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

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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.",

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AU - Quaino, P.

AU - Luque, N. B.

AU - Soldano, G.

AU - Nazmutdinov, R.

AU - Santos, E.

AU - Roman, T.

AU - Lundin, A.

AU - Groß, A.

AU - Schmickler, W.

N1 - 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.

PY - 2013/8/30

Y1 - 2013/8/30

N2 - 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.

AB - 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.

KW - DFT

KW - Eigen ion

KW - Proton

KW - Water bilayer

KW - Zundel ion

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JO - Electrochimica Acta

JF - Electrochimica Acta

ER -

Solvated protons in density functional theory - A few examples

Abstract

Bibliographical note

Keywords

UN SDGs

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