DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Abstract

One of the major open challenges in ab initio simulations of the electrochemical interface is the determination of electrochemical barriers under a constant driving force. Existing methods to do so include extrapolation techniques based on fully explicit treatments of the electrolyte, as well as implicit solvent models which allow for a continuous variation in electrolyte charge. Emerging hybrid continuum models have the potential to revolutionize the field, since they account for the electrolyte with little computational cost while retaining some explicit electrolyte, representing a “best of both worlds” method. In this work, we present a unified approach to determine reaction energetics from fully explicit, implicit, and hybrid treatments of the electrolyte based on a new multicapacitor model of the electrochemical interface. A given electrode potential can be achieved by a variety of interfacial structures; a crucial insight from this work is that the effective surface charge gives a good proxy of the local potential, the true driving force of electrochemical processes. In contrast, we show that the traditionally considered work function gives rise to multivalued functions depending on the simulation cell size. Furthermore, we show that the reaction energetics are largely insensitive to the countercharge distribution chosen in hybrid implicit/explicitmore » models, which means that any of the myriad implicit electrolyte models can be equivalently applied. Furthermore, this work thus paves the way for the accurate treatment of ab initio reaction energetics of general surface electrochemical processes using both implicit and explicit electrolytes.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2];  [2];  [1]; ORCiD logo [2]
  1. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Technical Univ. of Denmark, Kongens Lyngby (Denmark)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
OSTI Identifier:
1595243
Grant/Contract Number:  
AC02-76SF00515; DGE-114747; 9455; SC0004993; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 15; Journal Issue: 12; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Gauthier, Joseph A., Dickens, Colin F., Heenen, Hendrik H., Vijay, Sudarshan, Ringe, Stefan, and Chan, Karen. Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics. United States: N. p., 2019. Web. doi:10.1021/acs.jctc.9b00717.
Gauthier, Joseph A., Dickens, Colin F., Heenen, Hendrik H., Vijay, Sudarshan, Ringe, Stefan, & Chan, Karen. Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics. United States. https://doi.org/10.1021/acs.jctc.9b00717
Gauthier, Joseph A., Dickens, Colin F., Heenen, Hendrik H., Vijay, Sudarshan, Ringe, Stefan, and Chan, Karen. Tue . "Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics". United States. https://doi.org/10.1021/acs.jctc.9b00717. https://www.osti.gov/servlets/purl/1595243.
@article{osti_1595243,
title = {Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics},
author = {Gauthier, Joseph A. and Dickens, Colin F. and Heenen, Hendrik H. and Vijay, Sudarshan and Ringe, Stefan and Chan, Karen},
abstractNote = {One of the major open challenges in ab initio simulations of the electrochemical interface is the determination of electrochemical barriers under a constant driving force. Existing methods to do so include extrapolation techniques based on fully explicit treatments of the electrolyte, as well as implicit solvent models which allow for a continuous variation in electrolyte charge. Emerging hybrid continuum models have the potential to revolutionize the field, since they account for the electrolyte with little computational cost while retaining some explicit electrolyte, representing a “best of both worlds” method. In this work, we present a unified approach to determine reaction energetics from fully explicit, implicit, and hybrid treatments of the electrolyte based on a new multicapacitor model of the electrochemical interface. A given electrode potential can be achieved by a variety of interfacial structures; a crucial insight from this work is that the effective surface charge gives a good proxy of the local potential, the true driving force of electrochemical processes. In contrast, we show that the traditionally considered work function gives rise to multivalued functions depending on the simulation cell size. Furthermore, we show that the reaction energetics are largely insensitive to the countercharge distribution chosen in hybrid implicit/explicit models, which means that any of the myriad implicit electrolyte models can be equivalently applied. Furthermore, this work thus paves the way for the accurate treatment of ab initio reaction energetics of general surface electrochemical processes using both implicit and explicit electrolytes.},
doi = {10.1021/acs.jctc.9b00717},
journal = {Journal of Chemical Theory and Computation},
number = 12,
volume = 15,
place = {United States},
year = {2019},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions and Pyrite Mineral Surfaces on Formation and Hydrolysis of Peptides
journal, June 2011

  • Schreiner, Eduard; Nair, Nisanth N.; Wittekindt, Carsten
  • Journal of the American Chemical Society, Vol. 133, Issue 21
  • DOI: 10.1021/ja111503z

Aluminosilicate Surfaces as Promoters for Peptide Bond Formation:  An Assessment of Bernal's Hypothesis by ab Initio Methods
journal, July 2007

  • Rimola, Albert; Sodupe, Mariona; Ugliengo, Piero
  • Journal of the American Chemical Society, Vol. 129, Issue 26
  • DOI: 10.1021/ja070451k

DFT Periodic Study of the Adsorption of Glycine on the Anhydrous and Hydroxylated (0001) Surfaces of α-Alumina
journal, December 2007

  • Arrouvel, Corinne; Diawara, Boubakar; Costa, Dominique
  • The Journal of Physical Chemistry C, Vol. 111, Issue 49
  • DOI: 10.1021/jp0741408

DFT periodic study of adsorption of glycine on the (0001) surface of zinc terminated ZnO
journal, June 2009


Theoretical Study of the Adsorption of RNA/DNA Bases on the External Surfaces of Na + -Montmorillonite
journal, June 2009

  • Mignon, Pierre; Ugliengo, Piero; Sodupe, Mariona
  • The Journal of Physical Chemistry C, Vol. 113, Issue 31
  • DOI: 10.1021/jp901699q

Porous Graphene as the Ultimate Membrane for Gas Separation
journal, December 2009

  • Jiang, De-en; Cooper, Valentino R.; Dai, Sheng
  • Nano Letters, Vol. 9, Issue 12, p. 4019-4024
  • DOI: 10.1021/nl9021946

Helium separation via porous silicene based ultimate membrane
journal, January 2013


Zeolitic imidazolate framework (ZIF-8) based polymer nanocomposite membranes for gas separation
journal, January 2012

  • Song, Qilei; Nataraj, S. K.; Roussenova, Mina V.
  • Energy & Environmental Science, Vol. 5, Issue 8
  • DOI: 10.1039/c2ee21996d

Two-dimensional carbon semiconductor: Density functional theory calculations
journal, August 2010


Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface
journal, February 2019

  • Ludwig, Thomas; Gauthier, Joseph A.; Brown, Kristopher S.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 10
  • DOI: 10.1021/acs.jpcc.8b11571

Multi-ion Conduction in Li 3 OCl Glass Electrolytes
journal, April 2019

  • Heenen, Hendrik H.; Voss, Johannes; Scheurer, Christoph
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 9
  • DOI: 10.1021/acs.jpclett.9b00500

A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO 2
journal, August 2017

  • Dickens, Colin F.; Nørskov, Jens K.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 34
  • DOI: 10.1021/acs.jpcc.7b03481

Catalytic Role of Gold in Gold-Based Catalysts:  A Density Functional Theory Study on the CO Oxidation on Gold
journal, December 2002

  • Liu, Zhi-Pan; Hu, P.; Alavi, Ali
  • Journal of the American Chemical Society, Vol. 124, Issue 49
  • DOI: 10.1021/ja0205885

Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
journal, August 2011


Catalytic Promotion and Poisoning: All-Electron Local-Density-Functional Theory of CO on Ni(001) Surfaces Coadsorbed with K or S
journal, December 1985


An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface
journal, January 2011

  • Mamatkulov, M.; Filhol, J. -S.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 17
  • DOI: 10.1039/c0cp01444c

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO 2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
journal, December 2018

  • Katayama, Yu; Nattino, Francesco; Giordano, Livia
  • The Journal of Physical Chemistry C, Vol. 123, Issue 10
  • DOI: 10.1021/acs.jpcc.8b09598

Implications of Occupational Disorder on Ion Mobility in Li 4 Ti 5 O 12 Battery Materials
journal, May 2017


Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide
journal, September 2015

  • Kortlever, Ruud; Shen, Jing; Schouten, Klaas Jan P.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 20
  • DOI: 10.1021/acs.jpclett.5b01559

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis
journal, September 2011


Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
journal, June 2013

  • Calle-Vallejo, Federico; Koper, Marc T. M.
  • Angewandte Chemie International Edition, Vol. 52, Issue 28
  • DOI: 10.1002/anie.201301470

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Understanding trends in electrochemical carbon dioxide reduction rates
journal, May 2017

  • Liu, Xinyan; Xiao, Jianping; Peng, Hongjie
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15438

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
journal, November 2010


Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory
journal, April 2014


Mechanistic Study of the Electrochemical Oxygen Reduction Reaction on Pt(111) Using Density Functional Theory
journal, August 2006

  • Hyman, Matthew P.; Medlin, J. Will
  • The Journal of Physical Chemistry B, Vol. 110, Issue 31
  • DOI: 10.1021/jp061813y

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
journal, October 2010

  • Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 42
  • DOI: 10.1021/jp1048887

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
journal, January 2007

  • Skúlason, Egill; Karlberg, Gustav S.; Rossmeisl, Jan
  • Phys. Chem. Chem. Phys., Vol. 9, Issue 25
  • DOI: 10.1039/B700099E

The inherent kinetic electrochemical reduction of oxygen into H2O on FeN4-carbon: A density functional theory study
journal, June 2014


Barriers of Electrochemical CO 2 Reduction on Transition Metals
journal, July 2016

  • Shi, Chuan; Chan, Karen; Yoo, Jong Suk
  • Organic Process Research & Development, Vol. 20, Issue 8
  • DOI: 10.1021/acs.oprd.6b00103

Hydride Shuttle Formation and Reaction with CO 2 on GaP(110)
journal, April 2018

  • Lessio, Martina; Senftle, Thomas P.; Carter, Emily A.
  • ChemSusChem, Vol. 11, Issue 9
  • DOI: 10.1002/cssc.201800037

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
journal, August 2012

  • Liao, Peilin; Keith, John A.; Carter, Emily A.
  • Journal of the American Chemical Society, Vol. 134, Issue 32
  • DOI: 10.1021/ja301567f

The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)
journal, July 2016


First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO 2 ( 110 )
journal, December 2016


Theoretical Insights into a CO Dimerization Mechanism in CO 2 Electroreduction
journal, May 2015

  • Montoya, Joseph H.; Shi, Chuan; Chan, Karen
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 11
  • DOI: 10.1021/acs.jpclett.5b00722

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory
journal, January 2007

  • Karlberg, G. S.; Rossmeisl, J.; Nørskov, J. K.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 37
  • DOI: 10.1039/b705938h

Electric Field Effects in Electrochemical CO 2 Reduction
journal, September 2016


Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption
journal, February 2013

  • Strmcnik, Dusan; Uchimura, Masanobu; Wang, Chao
  • Nature Chemistry, Vol. 5, Issue 4
  • DOI: 10.1038/nchem.1574

pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
journal, January 2019


pH in atomic scale simulations of electrochemical interfaces
journal, January 2013

  • Rossmeisl, Jan; Chan, Karen; Ahmed, Rizwan
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 25
  • DOI: 10.1039/c3cp51083b

Modeling the electrified solid–liquid interface
journal, November 2008


Potential Dependence of Electrochemical Barriers from ab Initio Calculations
journal, April 2016


Electrochemical Barriers Made Simple
journal, June 2015


Revised self-consistent continuum solvation in electronic-structure calculations
journal, February 2012

  • Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola
  • The Journal of Chemical Physics, Vol. 136, Issue 6
  • DOI: 10.1063/1.3676407

Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces
journal, May 2018

  • Kastlunger, Georg; Lindgren, Per; Peterson, Andrew A.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 24
  • DOI: 10.1021/acs.jpcc.8b02465

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
journal, March 2006


Ab initio simulation of charged slabs at constant chemical potential
journal, July 2001

  • Lozovoi, A. Y.; Alavi, A.; Kohanoff, J.
  • The Journal of Chemical Physics, Vol. 115, Issue 4
  • DOI: 10.1063/1.1379327

First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure
journal, April 2006

  • Taylor, Christopher D.; Wasileski, Sally A.; Filhol, Jean-Sebastien
  • Physical Review B, Vol. 73, Issue 16
  • DOI: 10.1103/PhysRevB.73.165402

Surface Phase Diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials
journal, May 2009

  • Fang, Ya-Hui; Liu, Zhi-Pan
  • The Journal of Physical Chemistry C, Vol. 113, Issue 22
  • DOI: 10.1021/jp901091a

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO 2 (110)
journal, December 2010

  • Fang, Ya-Hui; Liu, Zhi-Pan
  • Journal of the American Chemical Society, Vol. 132, Issue 51
  • DOI: 10.1021/ja1069272

Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT
journal, July 2016

  • Ringe, Stefan; Oberhofer, Harald; Hille, Christoph
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00435

Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies
journal, May 2008

  • Jinnouchi, Ryosuke; Anderson, Alfred B.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 24
  • DOI: 10.1021/jp802627s

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014

  • Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4865107

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
journal, January 2016

  • Fisicaro, G.; Genovese, L.; Andreussi, O.
  • The Journal of Chemical Physics, Vol. 144, Issue 1
  • DOI: 10.1063/1.4939125

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method
journal, March 2013


Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes under realistic conditions
journal, March 2017


Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
journal, February 2017

  • Sundararaman, Ravishankar; Schwarz, Kathleen
  • The Journal of Chemical Physics, Vol. 146, Issue 8
  • DOI: 10.1063/1.4976971

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift calculations
journal, February 2007

  • Minezawa, Noriyuki; Kato, Shigeki
  • The Journal of Chemical Physics, Vol. 126, Issue 5
  • DOI: 10.1063/1.2431809

Continuum models of the electrochemical diffuse layer in electronic-structure calculations
journal, January 2019

  • Nattino, Francesco; Truscott, Matthew; Marzari, Nicola
  • The Journal of Chemical Physics, Vol. 150, Issue 4
  • DOI: 10.1063/1.5054588

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO 2 (110)
journal, May 2017

  • Gauthier, Joseph A.; Dickens, Colin F.; Chen, Leanne D.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 21
  • DOI: 10.1021/acs.jpcc.7b02383

OH formation and H 2 adsorption at the liquid water–Pt(111) interface
journal, January 2018

  • Kristoffersen, Henrik H.; Vegge, Tejs; Hansen, Heine Anton
  • Chemical Science, Vol. 9, Issue 34
  • DOI: 10.1039/C8SC02495B

The electric double layer at metal-water interfaces revisited based on a charge polarization scheme
journal, August 2018

  • Sakong, Sung; Groß, Axel
  • The Journal of Chemical Physics, Vol. 149, Issue 8
  • DOI: 10.1063/1.5040056

Avoiding pitfalls in the modeling of electrochemical interfaces
journal, January 2013


Density functional theory and the band gap problem
journal, March 1985

  • Perdew, John P.
  • International Journal of Quantum Chemistry, Vol. 28, Issue S19
  • DOI: 10.1002/qua.560280846

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
journal, November 2018


Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions
journal, April 2017

  • Ringe, Stefan; Oberhofer, Harald; Reuter, Karsten
  • The Journal of Chemical Physics, Vol. 146, Issue 13
  • DOI: 10.1063/1.4978850

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO 2 : New Theoretical Insights from an Improved Electrochemical Model
journal, April 2016

  • Goodpaster, Jason D.; Bell, Alexis T.; Head-Gordon, Martin
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 8
  • DOI: 10.1021/acs.jpclett.6b00358

Liquid-Phase Modeling in Heterogeneous Catalysis
journal, January 2018


A grid-based Bader analysis algorithm without lattice bias
journal, January 2009


Improved grid-based algorithm for Bader charge allocation
journal, January 2007

  • Sanville, Edward; Kenny, Steven D.; Smith, Roger
  • Journal of Computational Chemistry, Vol. 28, Issue 5
  • DOI: 10.1002/jcc.20575

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Wasserstoffüberspannung und Struktur der Doppelschicht
journal, January 1933


Frumkin-Butler-Volmer theory and mass transfer in electrochemical cells
journal, June 2012


Understanding cation effects in electrochemical CO 2 reduction
journal, January 2019

  • Ringe, Stefan; Clark, Ezra L.; Resasco, Joaquin
  • Energy & Environmental Science, Vol. 12, Issue 10
  • DOI: 10.1039/C9EE01341E

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Pseudopotentials for high-throughput DFT calculations
journal, January 2014


Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Practical Considerations for Continuum Models Applied to Surface Electrochemistry
journal, May 2019

  • Gauthier, Joseph A.; Dickens, Colin F.; Ringe, Stefan
  • ChemPhysChem, Vol. 20, Issue 22
  • DOI: 10.1002/cphc.201900536

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer
journal, August 2018


The electrosorption valency and partial charge transfer
journal, February 2004


The partial discharge of electrosorbates and its influence in electrocatalysis
journal, November 1997

  • Schultze, J. W.; Rolle, D.
  • Canadian Journal of Chemistry, Vol. 75, Issue 11
  • DOI: 10.1139/v97-608

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies
journal, March 2014


An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface
journal, March 2013


Impacts of electrode potentials and solvents on the electroreduction of CO 2 : a comparison of theoretical approaches
journal, January 2015

  • Steinmann, Stephan N.; Michel, Carine; Schwiedernoch, Renate
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 21
  • DOI: 10.1039/C5CP00946D

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations
journal, April 2018

  • Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.
  • The Journal of Chemical Physics, Vol. 148, Issue 14
  • DOI: 10.1063/1.5024219

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

  • Merlet, Céline; Limmer, David T.; Salanne, Mathieu
  • The Journal of Physical Chemistry C, Vol. 118, Issue 32
  • DOI: 10.1021/jp503224w

Interfacial Ordering and Accompanying Divergent Capacitance at Ionic Liquid-Metal Interfaces
journal, December 2015


Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H 2 Evolution on Pt
journal, January 2019

  • Van den Bossche, Maxime; Skúlason, Egill; Rose-Petruck, Christoph
  • The Journal of Physical Chemistry C, Vol. 123, Issue 7
  • DOI: 10.1021/acs.jpcc.8b10046

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment
journal, January 2016

  • Steinmann, Stephan N.; Sautet, Philippe
  • The Journal of Physical Chemistry C, Vol. 120, Issue 10
  • DOI: 10.1021/acs.jpcc.6b01938

JDFTx: Software for joint density-functional theory
journal, January 2017


Adsorption of large ions from an electrolyte solution: a modified Poisson–Boltzmann equation
journal, November 2000


Solvent-Aware Interfaces in Continuum Solvation
journal, January 2019

  • Andreussi, Oliviero; Hörmann, Nicolas Georg; Nattino, Francesco
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 3
  • DOI: 10.1021/acs.jctc.8b01174

Double layer capacitance of Pt(111) single crystal electrodes
journal, July 2001


Works referencing / citing this record:

Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold
journal, January 2020