Modeling Electric Double-Layers Including Chemical Reaction Effects

Juan Manuel Paz-Garcia; Björn  Johannesson; Lisbeth M. Ottosen; A.B. Ribeiro

doi:10.1016/j.electacta.2014.10.056

Modeling Electric Double-Layers Including Chemical Reaction Effects

Juan Manuel Paz-Garcia, Björn Johannesson, Lisbeth M. Ottosen, A.B. Ribeiro

NOVA University Lisbon

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works for symmetric and asymmetric multi-species electrolytes and is not limited to a range of
surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential are determined by the surface reactions, and therefore they depends on the
bulk solution composition and concentration

Original language	English
Journal	Electrochimica Acta
Volume	150
Pages (from-to)	263–268
Number of pages	17
ISSN	0013-4686
DOIs	https://doi.org/10.1016/j.electacta.2014.10.056
Publication status	Published - 2014

Keywords

Electric double-layer
Gouy-Chapman
Surface complexation
Reactive-transport modeling
Nernst-Planck-Poisson
Finite element analysis

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title = "Modeling Electric Double-Layers Including Chemical Reaction Effects",

abstract = "A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works for symmetric and asymmetric multi-species electrolytes and is not limited to a range ofsurface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential are determined by the surface reactions, and therefore they depends on thebulk solution composition and concentration",

keywords = "Electric double-layer, Gouy-Chapman, Surface complexation, Reactive-transport modeling, Nernst-Planck-Poisson, Finite element analysis",

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AU - Paz-Garcia, Juan Manuel

AU - Johannesson, Björn

AU - Ottosen, Lisbeth M.

AU - Ribeiro, A.B.

PY - 2014

Y1 - 2014

N2 - A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works for symmetric and asymmetric multi-species electrolytes and is not limited to a range ofsurface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential are determined by the surface reactions, and therefore they depends on thebulk solution composition and concentration

AB - A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works for symmetric and asymmetric multi-species electrolytes and is not limited to a range ofsurface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential are determined by the surface reactions, and therefore they depends on thebulk solution composition and concentration

KW - Electric double-layer

KW - Gouy-Chapman

KW - Surface complexation

KW - Reactive-transport modeling

KW - Nernst-Planck-Poisson

KW - Finite element analysis

U2 - 10.1016/j.electacta.2014.10.056

DO - 10.1016/j.electacta.2014.10.056

M3 - Journal article

SN - 0013-4686

VL - 150

SP - 263

EP - 268

JO - Electrochimica Acta

JF - Electrochimica Acta

ER -

Modeling Electric Double-Layers Including Chemical Reaction Effects

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