Solvated protons in density functional theory-A few examples

被引：27

作者：

Quaino, P. ^{[1
]}

Luque, N. B. ^{[2
]}

Soldano, G.

Nazmutdinov, R. ^{[4
]}

Santos, E. ^{[2
,3
]}

Roman, T. ^{[2
]}

Lundin, A. ^{[5
]}

Gross, A. ^{[2
]}

Schmickler, W. ^{[2
]}

机构：

[1] Univ Nacl Litoral Santa Fe, PRELINE, Santa Fe, Argentina

[2] Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany

[3] Univ Nacl Cordoba, Fac Matemat Astron & Fis, IFEG CONICET, RA-5000 Cordoba, Argentina

[4] Kazan Natl Res Technol Univ, Kazan 420015, Russia

[5] Chalmers Univ Technol, Dept Chem & Biol Engn, SE-41296 Gothenburg, Sweden

来源：

ELECTROCHIMICA ACTA | 2013年 / 105卷

关键词：

DFT; Proton; Water bilayer; Zundel ion; Eigen ion; ADSORPTION; WATER; ELECTROCATALYSIS; PSEUDOPOTENTIALS;

D O I：

10.1016/j.electacta.2013.04.084

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

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.

引用

页码：248 / 253

页数：6

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