Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Wang, Xuepeng; Liu, Kun; Wu, Jianzhong

doi:10.1063/5.0043963

Title: Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Abstract

Electric double layer (EDL) represents one of the most basic concepts in electrochemistry and is pertinent to diverse engineering applications ranging from electrocatalysis to energy storage. Whereas phenomenological and coarse-grained models have been long established to describe ionic distributions in the diffuse layer, a faithful prediction of the physicochemical properties of the electrode–electrolyte interface from a molecular perspective remains a daunting challenge. In this work, we investigate the charging behavior of an Ag (111) electrode in NaF aqueous solutions leveraging experimental results and theoretical calculations based on the classical density functional theory for ion distributions in the diffuse layer and on the joint density functional theory (JDFT) for the electronic structure. When the Ag electrode is applied with a negative voltage, the surface charge density can be reasonably described by assuming a neutral Stern layer with the dielectric constant dependent on the local electric field as predicted by the Kirkwood equation. However, the specific adsorption of F− ions must be considered when the electrode is positively charged and the fluoride adsorption can be attributed to both physical and chemical interactions. Qualitatively, F− binding and partial charge transfer are supported by JDFT calculations, which predict an increased binding energy as themore »« less

Authors:

;

Publication Date:: Mon Mar 22 00:00:00 EDT 2021

Sponsoring Org.:: USDOE

OSTI Identifier:: 1772148

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 154 Journal Issue: 12; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Wang, Xuepeng, Liu, Kun, and Wu, Jianzhong. Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer.  United States: N. p., 2021. 
Web.  doi:10.1063/5.0043963.

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                    Wang, Xuepeng, Liu, Kun, & Wu, Jianzhong. Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer.  United States.  https://doi.org/10.1063/5.0043963

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                    Wang, Xuepeng, Liu, Kun, and Wu, Jianzhong. Mon .  
"Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer".  United States.  https://doi.org/10.1063/5.0043963.

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@article{osti_1772148,

  title        = {Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer},

  author       = {Wang, Xuepeng and Liu, Kun and Wu, Jianzhong},

  abstractNote = {Electric double layer (EDL) represents one of the most basic concepts in electrochemistry and is pertinent to diverse engineering applications ranging from electrocatalysis to energy storage. Whereas phenomenological and coarse-grained models have been long established to describe ionic distributions in the diffuse layer, a faithful prediction of the physicochemical properties of the electrode–electrolyte interface from a molecular perspective remains a daunting challenge. In this work, we investigate the charging behavior of an Ag (111) electrode in NaF aqueous solutions leveraging experimental results and theoretical calculations based on the classical density functional theory for ion distributions in the diffuse layer and on the joint density functional theory (JDFT) for the electronic structure. When the Ag electrode is applied with a negative voltage, the surface charge density can be reasonably described by assuming a neutral Stern layer with the dielectric constant dependent on the local electric field as predicted by the Kirkwood equation. However, the specific adsorption of F− ions must be considered when the electrode is positively charged and the fluoride adsorption can be attributed to both physical and chemical interactions. Qualitatively, F− binding and partial charge transfer are supported by JDFT calculations, which predict an increased binding energy as the voltage increases. Our findings shed insight on the molecular characteristics of the Stern layer and the charge behavior of adsorbed species not specified by conventional EDL models.},

  doi          = {10.1063/5.0043963},

  journal      = {Journal of Chemical Physics},

  number       = 12,

  volume       = 154,

  place        = {United States},

  year         = {Mon Mar 22 00:00:00 EDT 2021},

  month        = {Mon Mar 22 00:00:00 EDT 2021}

}

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Title: Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Abstract

Citation Formats

Computational Insights into Materials and Interfaces for Capacitive Energy Storage journal, April 2017

Insights from theory and simulation on the electrical double layer journal, January 2009

Ion association at discretely-charged dielectric interfaces: Giant charge inversion journal, July 2017

Effect of Electrolyte Concentration on the Stern Layer Thickness at a Charged Interface journal, February 2016

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The Ag-Si (Silver-Silicon) system journal, December 1989

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The Electric Double Layer Has a Life of Its Own journal, June 2014

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Computational Insights into Materials and Interfaces for Capacitive Energy Storage
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Insights from theory and simulation on the electrical double layer
journal, January 2009

Ion association at discretely-charged dielectric interfaces: Giant charge inversion
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journal, February 2016

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The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
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JDFTx: Software for joint density-functional theory
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Significance of thermodynamic and physical characteristics on permeation of ions during membrane separation: Hydrated radius, hydration free energy and viscous effects
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journal, May 2014

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
journal, January 2019

Double layer on silver single-crystal electrodes in contact with electrolytes having anions which present a slight specific adsorption
journal, May 1981

Pseudopotentials for high-throughput DFT calculations
journal, January 2014

The electrosorption valency and partial charge transfer
journal, February 2004

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journal, January 2014

Double layer on silver single crystal electrodes in contact with electrolytes having anions which are slightly specifically adsorbed
journal, August 1982

Partial charge transfer reactions in electrochemical kinetics
journal, July 1977

Perspectives for electrochemical capacitors and related devices
journal, August 2020

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journal, September 2003

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journal, January 2019

Microscopic Insights into the Electrochemical Behavior of Nonaqueous Electrolytes in Electric Double-Layer Capacitors
journal, March 2013

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journal, January 2011

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journal, December 2002

Zur Theorie der Elektrolytischen Doppelschicht
journal, November 1924

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journal, December 1947

Effects of image charges on double layer structure and forces
journal, September 2013

Boosting the Performance of Ionic-Liquid-Based Supercapacitors with Polar Additives
journal, October 2016

Density-functional theory of spherical electric double layers and ζ potentials of colloidal particles in restricted-primitive-model electrolyte solutions
journal, April 2004

Measurement and correlation of the individual ionic activity coefficients of aqueous electrolyte solutions of KF, NaF and KBr
journal, February 2000

Voltage-dependent ordering of water molecules at an electrode–electrolyte interface
journal, March 1994

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journal, May 2007