Electric double layer capacitance of restricted primitive model for an ionic fluid in slit-like nanopores: A density functional approach

Pizio, Orest; Sokołowski, S.; Sokołowska, Z.

doi:10.1063/1.4771919

Cited by 43 publications

(49 citation statements)

References 59 publications

(144 reference statements)

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“…As a result, the oscillatory behavior of electric capacitance on pore width was obtained [42] in a qualitative agreement with experimental observations.…”

supporting

confidence: 76%

Exploring fluid-solid interfaces with Stefan Sokołowski

Borówko¹,

Ilnytskyi²,

Pizio³

2016

Condens. Matter Phys.

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“…As a result, the oscillatory behavior of electric capacitance on pore width was obtained [42] in a qualitative agreement with experimental observations.…”

supporting

confidence: 76%

Exploring fluid-solid interfaces with Stefan Sokołowski

Borówko¹,

Ilnytskyi²,

Pizio³

2016

Condens. Matter Phys.

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“…Idealized slit pores or regular carbon structures such as the interior of nanotubes were considered, either by molecular simulations or using a classical density functional theory approach 26,34,35,37,[39][40][41][116][117][118] . All these works were in qualitative agreement with the increase of capacitance for pore sizes matching the ionic size observed experimentally and reproduced in figure 1.…”

Section: Porous Electrodesmentioning

confidence: 99%

Computer simulations of ionic liquids at electrochemical interfaces

Merlet¹,

Rotenberg²,

Madden³

et al. 2013

Phys. Chem. Chem. Phys.

155

188

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Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective article, we review the most recent advances in the field of computer simulations (mainly molecular dynamics). A methodology for simulating electrodes at constant electrical potential is presented. Several types of electrode geometries have been investigated by many groups, in order to model planar, corrugated and porous materials and we summarize the results obtained in terms of the structure of the liquids. This structure governs the quantity of charge which can be stored at the surface of the electrode for a given applied potential, which is the relevant quantity for the highly topical use of ionic liquids in supercapacitors (also known as electrochemical double-layer capacitors). A key feature, which was also shown by atomic force microscopy and surface force apparatus experiments, is the formation of a layered structure for all ionic liquids at the surface of planar electrodes. This organization cannot take place inside nanoporous electrodes, which results in a much better performance for the latter in supercapacitors. The agreement between simulations and electrochemical experiments remains qualitative only though, and we outline future directions which should enhance the predictive power of computer simulations. In the longer term, atomistic simulations will also be applied to the case of electron transfer reactions at the interface, enabling the application to a broader area of problems in electrochemistry, and the few recent works in this field are also commented upon.

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“…The bulk dimensionless densities of the species α = +, −, hs are ρ * α = ρ α σ 3 (ρ * ion = ρ * + + ρ * − ). We use the density functional approach, described more in detail in our recent works, see e.g., references [19,20,23]. In essence, we construct a thermodynamic potential for the system and then the equilibrium density profiles are obtained by minimizing the thermodynamic potential,…”

Section: -2mentioning

confidence: 99%

“…also reference [19]. The expressions used in the present study are given by equations (11)- (14) of our recent work [19]. They are omitted to avoid the unnecessary repetition.…”

Section: -2mentioning

confidence: 99%

“…In the panel (a) of Nevertheless, in the SPM case, we observe more pronounced oscillations of the differential capacitance on the pore width. In other words, the phase of overlap of the density profiles of ions formed at each wall (discussed in detail in [19]) is altered, due to the presence of solvent species. In close similarity to the PM system, the shape of the dependence of C * D (H * ) in the present SPM case alters depending on the value of the electrostatic potential V * .…”

Section: -7mentioning

confidence: 99%

See 1 more Smart Citation

Solvent primitive model of an electric double layer in slit-like pores: microscopic structure, adsorption and capacitance from a density functional approach

Pizio¹,

Sokołowski²

2014

Condens. Matter Phys.

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We investigate the electric double layer formed between charged walls of a slit-like pore and a solvent primitive model (SPM) for electrolyte solution. The recently developed version of the weighted density functional approach for electrostatic interparticle interaction is applied to the study of the density profiles, adsorption and selectivity of adsorption of ions and solvent species. Our principal focus, however, is in the dependence of differential capacitance on the applied voltage, on the electrode and on the pore width. We discuss the properties of the model with respect to the behavior of a primitive model, i.e., in the absence of a hard-sphere solvent. We observed that the differential capacitance of the SPM on the applied electrostatic potential has the camel-like shape unless the ion fraction is high. Moreover, it is documented that the dependence of differential capacitance of the SPM on the pore width is oscillatory, which is in close similarity to the primitive model.

show abstract

Electric double layer capacitance of restricted primitive model for an ionic fluid in slit-like nanopores: A density functional approach

Cited by 43 publications

References 59 publications

Exploring fluid-solid interfaces with Stefan Sokołowski

Exploring fluid-solid interfaces with Stefan Sokołowski

Computer simulations of ionic liquids at electrochemical interfaces

Solvent primitive model of an electric double layer in slit-like pores: microscopic structure, adsorption and capacitance from a density functional approach

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