A variational solution to the hypernetted chain equations applied to the electrical double layer

1992 ◽  
Vol 96 (8) ◽  
pp. 3454-3457 ◽  
Author(s):  
Scott E. Feller ◽  
Donald A. McQuarrie
Keyword(s):  
Double Layer ◽  
Electrical Double Layer ◽  
Variational Solution ◽  
Hypernetted Chain

Ion Adsorption in the Electrical Double Layer:  Variational Solution to the Hypernetted Chain Equations

1996 ◽  
Vol 100 (5) ◽  
pp. 1847-1851 ◽  
Author(s):  
Jeffery A. Greathouse ◽  
Donald A. McQuarrie
Keyword(s):  
Double Layer ◽  
Electrical Double Layer ◽  
Variational Solution ◽  
Ion Adsorption ◽  
Hypernetted Chain

The application of the hypernetted chain approximation to the electrical double layer: Comparison with Monte Carlo results for symmetric salts

1982 ◽  
Vol 77 (10) ◽  
pp. 5150-5156 ◽  
Author(s):  
Marcelo Lozada‐Cassou ◽  
Rafael Saavedra‐Barrera ◽  
Douglas Henderson
Keyword(s):  
Monte Carlo ◽  
Double Layer ◽  
Electrical Double Layer ◽  
Hypernetted Chain ◽  
Chain Approximation

Molecular solvent model for an electrical double layer: Reference hypernetted chain results for potassium chloride solutions

1989 ◽  
Vol 90 (8) ◽  
pp. 4513-4527 ◽  
Author(s):  
G. M. Torrie ◽  
P. G. Kusalik ◽  
G. N. Patey
Keyword(s):  
Potassium Chloride ◽  
Double Layer ◽  
Electrical Double Layer ◽  
Chloride Solutions ◽  
Solvent Model ◽  
Hypernetted Chain

The electrical double layer in wall–wall hypernetted chain approximation with bridge functions

1993 ◽  
Vol 99 (8) ◽  
pp. 6078-6086 ◽  
Author(s):  
Phil Attard ◽  
S. J. Miklavic
Keyword(s):  
Double Layer ◽  
Electrical Double Layer ◽  
Hypernetted Chain ◽  
Chain Approximation

Molecular solvent model for an electrical double layer: Reference hypernetted‐chain results for ion behavior at infinite dilution

1988 ◽  
Vol 89 (5) ◽  
pp. 3285-3294 ◽  
Author(s):  
G. M. Torrie ◽  
P. G. Kusalik ◽  
G. N. Patey
Keyword(s):  
Double Layer ◽  
Electrical Double Layer ◽  
Infinite Dilution ◽  
Solvent Model ◽  
Hypernetted Chain

Application of the Hypernetted Chain Approximation to the Electrical Double Layer for 2:1 and 1:2 Electrolytes

2005 ◽  
Vol 109 (47) ◽  
pp. 22608-22613 ◽  
Author(s):  
W. Ronald Fawcett ◽  
Douglas J. Henderson
Keyword(s):  
Double Layer ◽  
Electrical Double Layer ◽  
Hypernetted Chain ◽  
Chain Approximation

Modeling the Electrical Double Layer to Understand the Reaction Environment in a CO2 Electrocatalytic System

2019 ◽  
Author(s):  
Divya Bohra ◽  
Jehanzeb Chaudhry ◽  
Thomas Burdyny ◽  
Evgeny Pidko ◽  
wilson smith
Keyword(s):  
Electric Field ◽  
Double Layer ◽  
Electrical Double Layer ◽  
Surface Reaction ◽  
Catalyst Surface ◽  
Local Reaction ◽  
Reaction Diffusion ◽  
Alkali Metal Cations ◽  
Applied Potential ◽  
Critical Aspect

<p>The environment of a CO<sub>2</sub> electroreduction (CO<sub>2</sub>ER) catalyst is intimately coupled with the surface reaction energetics and is therefore a critical aspect of the overall system performance. The immediate reaction environment of the electrocatalyst constitutes the electrical double layer (EDL) which extends a few nanometers into the electrolyte and screens the surface charge density. In this study, we resolve the species concentrations and potential profiles in the EDL of a CO<sub>2</sub>ER system by self-consistently solving the migration, diffusion and reaction phenomena using the generalized modified Poisson-Nernst-Planck (GMPNP) equations which include the effect of volume exclusion due to the solvated size of solution species. We demonstrate that the concentration of solvated cations builds at the outer Helmholtz plane (OHP) with increasing applied potential until the steric limit is reached. The formation of the EDL is expected to have important consequences for the transport of the CO<sub>2</sub> molecule to the catalyst surface. The electric field in the EDL diminishes the pH in the first 5 nm from the OHP, with an accumulation of protons and a concomitant depletion of hydroxide ions. This is a considerable departure from the results obtained using reaction-diffusion models where migration is ignored. Finally, we use the GMPNP model to compare the nature of the EDL for different alkali metal cations to show the effect of solvated size and polarization of water on the resultant electric field. Our results establish the significance of the EDL and electrostatic forces in defining the local reaction environment of CO<sub>2</sub> electrocatalysts.</p>

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