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

共 50 条

[21] From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Geerlings, Paul
PHARMACEUTICALS, 2022, 15 (09)
[22] Comparisons of density-matrix functional theory with density functional theory
Levy, Mel
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
[23] Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory
Ruggenthaler, M.
Bauer, D.
PHYSICAL REVIEW LETTERS, 2009, 102 (23)
[24] DENSITY FUNCTIONAL THEORY
PARR, RG
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1983, 34 : 631 - 656
[25] Density functional theory
Maylis Orio
Dimitrios A. Pantazis
Frank Neese
Photosynthesis Research, 2009, 102 : 443 - 453
[26] Density functional theory
Orio, Maylis
Pantazis, Dimitrios A.
Neese, Frank
PHOTOSYNTHESIS RESEARCH, 2009, 102 (2-3) : 443 - 453
[27] Density functional theory
1600, Publ by Elsevier Science Publ BV (North-Holland), Amsterdam, Neth
[28] On the density functional theory
A. M. Sarry
M. F. Sarry
Physics of the Solid State, 2012, 54 : 1315 - 1322
[29] DENSITY FUNCTIONAL THEORY
LEVY, M
PERSPECTIVES IN QUANTUM CHEMISTRY, 1989, : 1 - 17
[30] Density functional theory
不详
ADVANCED MATERIALS, 1998, 10 (09) : 634 - 634

← 1 2 3 4 5 →