Exploring chemical speciation at electrified interfaces using detailed continuum models

Baskin, Artem; Prendergast, David

doi:10.1063/1.5058159

Title: Exploring chemical speciation at electrified interfaces using detailed continuum models

Journal Article · 04 January 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5058159 · OSTI ID:1543894

^[1];

^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). The Joint Center for Energy Storage Research, The Molecular Foundry

We present a local free-energy functional-based generic continuum model for material interfaces with a specific emphasis on electrified solid/liquid interfaces. The model enables a description of multicomponent phases at interfaces and includes the effects of specific non-electrostatic interactions (specific adsorption), ion size disparity, and the explicit presence of neutral species. In addition to the optimization of electrostatic, non-electrostatic, and steric forces, the model can be easily modified to explore the effects of other channels for equilibration, including local chemical transformations driven by equilibrium constants and electrochemical reactions driven by the electrode potential. In this way, we show that, upon accounting for these effects, local speciation in the vicinity of the interface can be drastically different from what is expected from restricted models and minor species (from the bulk perspective) may become dominant due to the effects of local pH. We evaluate the ionic contribution to the surface tension at the interface and show how this could impact the structure of air/liquid interfaces. On the same footing, an attempt to describe electrochemical metal dissolution is made. The model allows estimates of the mutual population of newly produced ions depending on their charge and size and could be useful for interpretation of electrochemical and spectroscopic measurements if the dissolution involves different metal ions (species). With these advances, the proposed model may be used as an ingredient within a hybrid ab initio-continuum methodology to model biased interfaces.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543894

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 4; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 11 works

Citation information provided by
Web of Science

References (90)

Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 111, Issue 2 https://doi.org/10.1021/jp065403l	journal	January 2007
Towards understanding the structure and capacitance of electrical double layer in ionic liquids Fedorov, Maxim V.; Kornyshev, Alexei A. Electrochimica Acta, Vol. 53, Issue 23 https://doi.org/10.1016/j.electacta.2008.02.065	journal	October 2008
Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A. The Journal of Chemical Physics, Vol. 148, Issue 14 https://doi.org/10.1063/1.5024219	journal	April 2018
The Surface Tension of Solutions of Electrolytes as a Function of the Concentration. I. A Differential Method for Measuring Relative Surface Tension Jones, Grinnell; Ray, Wendell A. Journal of the American Chemical Society, Vol. 59, Issue 1 https://doi.org/10.1021/ja01280a048	journal	January 1937
The influence of image interactions on the structure of water and electrolytes in front of a metal surface Krämer, A.; Vossen, M.; Forstmann, F. The Journal of Chemical Physics, Vol. 106, Issue 7 https://doi.org/10.1063/1.473378	journal	February 1997
First-principles molecular dynamics simulations in a continuum solvent Fattebert, Jean-Luc; Gygi, François International Journal of Quantum Chemistry, Vol. 93, Issue 2 https://doi.org/10.1002/qua.10548	journal	January 2003
Modeling the electrified solid–liquid interface Rossmeisl, Jan; Skúlason, Egill; Björketun, Mårten E. Chemical Physics Letters, Vol. 466, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.10.024	journal	November 2008
Nonlocal electrostatic approach to the double layer and adsorption at the electrode-electrolyte interface Kornyshev, A. A.; Vorotyntsev, M. A. Surface Science, Vol. 101, Issue 1-3 https://doi.org/10.1016/0039-6028(80)90597-x	journal	December 1980
How Voltage Drops Are Manifested by Lithium Ion Configurations at Interfaces and in Thin Films on Battery Electrodes Leung, Kevin; Leenheer, Andrew The Journal of Physical Chemistry C, Vol. 119, Issue 19 https://doi.org/10.1021/acs.jpcc.5b01643	journal	May 2015
Continuous Self-Energy of Ions at the Dielectric Interface Wang, Rui; Wang, Zhen-Gang Physical Review Letters, Vol. 112, Issue 13 https://doi.org/10.1103/physrevlett.112.136101	journal	April 2014
The adsorption of iodide ion from aqueous KI + KF of constant ionic strength Dutkiewicz, Edward; Parsons, Roger Journal of Electroanalytical Chemistry (1959), Vol. 11, Issue 2 https://doi.org/10.1016/0022-0728(66)80069-4	journal	February 1966
Electrical double layers. V. Asymmetric ion–wall interactions Valleau, J. P.; Torrie, G. M. The Journal of Chemical Physics, Vol. 81, Issue 12 https://doi.org/10.1063/1.447535	journal	December 1984
A generalized van der Waals model for solvation forces between solute particles in a colloidal suspension Freasier, Ben C.; Nordholm, Sture The Journal of Chemical Physics, Vol. 79, Issue 9 https://doi.org/10.1063/1.446328	journal	November 1983
Density functional theory for differential capacitance of planar electric double layers in ionic liquids Jiang, De-en; Meng, Dong; Wu, Jianzhong Chemical Physics Letters, Vol. 504, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.01.072	journal	March 2011
Avoiding pitfalls in the modeling of electrochemical interfaces Björketun, Mårten E.; Zeng, ZhenHua; Ahmed, Rizwan Chemical Physics Letters, Vol. 555 https://doi.org/10.1016/j.cplett.2012.11.025	journal	January 2013
Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory Jinnouchi, Ryosuke; Anderson, Alfred B. Physical Review B, Vol. 77, Issue 24 https://doi.org/10.1103/physrevb.77.245417	journal	June 2008
Unravelling the electrochemical double layer by direct probing of the solid/liquid interface Favaro, Marco; Jeong, Beomgyun; Ross, Philip N. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12695	journal	August 2016
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy Velasco-Velez, J. -J.; Wu, C. H.; Pascal, T. A. Science, Vol. 346, Issue 6211 https://doi.org/10.1126/science.1259437	journal	October 2014
XXXIX. Structure and capacity of electrical double layer Bikerman, J. J. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 33, Issue 220 https://doi.org/10.1080/14786444208520813	journal	May 1942
Experimental approach to the anion problem in DFT calculation of the partial charge transfer during adsorption at electrochemical interfaces Marichev, V. A. Chemical Physics Letters, Vol. 411, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.06.064	journal	August 2005
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E. The Journal of Physical Chemistry C, Vol. 114, Issue 42 https://doi.org/10.1021/jp1048887	journal	October 2010
Influence of cation adsorption on the kinetics of electrode processes Frumkin, A. N. Transactions of the Faraday Society, Vol. 55 https://doi.org/10.1039/tf9595500156	journal	January 1959
Frontiers in first principles modelling of electrochemical simulations Roldan, Alberto Current Opinion in Electrochemistry, Vol. 10 https://doi.org/10.1016/j.coelec.2018.03.013	journal	August 2018
The structure of water at a planar wall: An integral equation approach with the central force model Vossen, M.; Forstmann, F. The Journal of Chemical Physics, Vol. 101, Issue 3 https://doi.org/10.1063/1.467679	journal	August 1994
Improving Continuum Models to Define Practical Limits for Molecular Models of Electrified Interfaces Baskin, Artem; Prendergast, David Journal of The Electrochemical Society, Vol. 164, Issue 11 https://doi.org/10.1149/2.0461711jes	journal	January 2017
Unequal size of ions in modified Wicke-Eigen model of electric double layer Gongadze, Ekaterina; Kralj-Iglič, Veronika; Iglič, Aleš General physiology and biophysics, Vol. 36, Issue 02 https://doi.org/10.4149/gpb_2016045	journal	January 2017
Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies Bonnet, Nicéphore; Dabo, Ismaila; Marzari, Nicola Electrochimica Acta, Vol. 121 https://doi.org/10.1016/j.electacta.2013.12.115	journal	March 2014
Classical solvent dynamics and electron transfer. 1. Continuum theory Calef, Daniel F.; Wolynes, Peter G. The Journal of Physical Chemistry, Vol. 87, Issue 18 https://doi.org/10.1021/j100241a008	journal	September 1983
Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines Winget, Paul; Weber, Eric J.; Cramer, Christopher J. Physical Chemistry Chemical Physics, Vol. 2, Issue 6 https://doi.org/10.1039/a909076b	journal	January 2000
Computational electrochemistry: prediction of liquid-phase reduction potentials Marenich, Aleksandr V.; Ho, Junming; Coote, Michelle L. Phys. Chem. Chem. Phys., Vol. 16, Issue 29 https://doi.org/10.1039/c4cp01572j	journal	January 2014
Adsorption of bromide ions on single crystals of gold Nguyen Van Huong, C.; Hinnen, C.; Rousseau, A. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 151, Issue 1-2 https://doi.org/10.1016/s0022-0728(83)80430-6	journal	August 1983
Towards first principles modeling of electrochemical electrode–electrolyte interfaces Nielsen, Malte; Björketun, Mårten E.; Hansen, Martin H. Surface Science, Vol. 631 https://doi.org/10.1016/j.susc.2014.08.018	journal	January 2015
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A. The Journal of Chemical Physics, Vol. 146, Issue 11 https://doi.org/10.1063/1.4978411	journal	March 2017
Fundamental measure theory for hard-sphere mixtures: a review Roth, Roland Journal of Physics: Condensed Matter, Vol. 22, Issue 6 https://doi.org/10.1088/0953-8984/22/6/063102	journal	January 2010
Ionic Components of Charge in the Electrical Double Layer Grahame, David C.; Soderberg, Barbara A. The Journal of Chemical Physics, Vol. 22, Issue 3 https://doi.org/10.1063/1.1740089	journal	March 1954
Electrochemical reduction of an anion for ionic-liquid molecules on a lithium electrode studied by first-principles calculations Ando, Yasunobu; Kawamura, Yoshiumi; Ikeshoji, Tamio Chemical Physics Letters, Vol. 612 https://doi.org/10.1016/j.cplett.2014.08.028	journal	September 2014
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments Fisicaro, G.; Genovese, L.; Andreussi, O. The Journal of Chemical Physics, Vol. 144, Issue 1 https://doi.org/10.1063/1.4939125	journal	January 2016
Raumbedarf und Aktivitätskoeffizienten starker Elektrolyte in wäßriger Lösung Wicke, E.; Eigen, M. Zeitschrift für Naturforschung A, Vol. 8, Issue 2-3 https://doi.org/10.1515/zna-1953-2-310	journal	January 1953
Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries Leung, Kevin; Tenney, Craig M. The Journal of Physical Chemistry C, Vol. 117, Issue 46 https://doi.org/10.1021/jp408974k	journal	November 2013
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges Canepa, Pieremanuele; Sai Gautam, Gopalakrishnan; Hannah, Daniel C. Chemical Reviews, Vol. 117, Issue 5 https://doi.org/10.1021/acs.chemrev.6b00614	journal	February 2017
Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard III, William A. The Journal of Physical Chemistry B, Vol. 112, Issue 32 https://doi.org/10.1021/jp802665d	journal	August 2008
On the effect of dielectric saturation on the swelling of clays Curry, Joan E.; McQuarrie, Donald A. Langmuir, Vol. 8, Issue 3 https://doi.org/10.1021/la00039a047	journal	March 1992
Determination of specific adsorption of some simple anions at a polycrystalline silver-aqueous interface using differential capacitance and kinetic probe techniques Larkin, D.; Guyer, Kendall L.; Hupp, Joseph T. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 138, Issue 2 https://doi.org/10.1016/0022-0728(82)85091-2	journal	September 1982
Investigation of Dielectric Decrement and Correlation Effects on Electric Double-Layer Capacitance by Self-Consistent Field Model Ma, Manman; Zhao, Shuangliang; Xu, Zhenli Communications in Computational Physics, Vol. 20, Issue 2 https://doi.org/10.4208/cicp.260715.210316a	journal	July 2016
The Dielectric Constant of Water and the Saturation Effect Booth, F. The Journal of Chemical Physics, Vol. 19, Issue 4 https://doi.org/10.1063/1.1748233	journal	April 1951
Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect Duignan, Timothy T.; Peng, Mengsu; Nguyen, Anh V. The Journal of Chemical Physics, Vol. 149, Issue 19 https://doi.org/10.1063/1.5050421	journal	November 2018
Density functional theory for inhomogeneous mixtures of polymeric fluids Yu, Yang-Xin; Wu, Jianzhong The Journal of Chemical Physics, Vol. 117, Issue 5 https://doi.org/10.1063/1.1491240	journal	August 2002
A model for the electrical double layer combining integral equation techniques with quantum density functional theory Luque, N. B.; Woelki, S.; Henderson, D. Electrochimica Acta, Vol. 56, Issue 21 https://doi.org/10.1016/j.electacta.2011.06.049	journal	August 2011
The concept of absolute electrode potential an attempt at a calculation Trasatti, S. Journal of Electroanalytical Chemistry, Vol. 52, Issue 3 https://doi.org/10.1016/0368-1874(74)85051-3	journal	May 1974
Are electrostatic potentials between regions of different chemical composition measurable? The Gibbs–Guggenheim principle reconsidered, extended and its consequences revisited Pethica, Brian A. Physical Chemistry Chemical Physics, Vol. 9, Issue 47 https://doi.org/10.1039/b706153f	journal	January 2007
Specific adsorption of bromide and iodide anions from nonaqueous solutions on controlled-surface polycrystalline silver electrodes Falciola, Luigi; Mussini, Patrizia R.; Trasatti, Sergio Journal of Electroanalytical Chemistry, Vol. 593, Issue 1-2 https://doi.org/10.1016/j.jelechem.2006.03.053	journal	August 2006
Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations Ong, Shyue Ping; Andreussi, Oliviero; Wu, Yabi Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm200679y	journal	June 2011
The anatomy of the double layer and capacitance in ionic liquids with anisotropic ions: Electrostriction vs. lattice saturation Georgi, N.; Kornyshev, A. A.; Fedorov, M. V. Journal of Electroanalytical Chemistry, Vol. 649, Issue 1-2 https://doi.org/10.1016/j.jelechem.2010.07.004	journal	November 2010
First-principles molecular dynamics simulation of biased electrode/solution interface Sugino, Osamu; Hamada, Ikutaro; Otani, Minoru Surface Science, Vol. 601, Issue 22 https://doi.org/10.1016/j.susc.2007.04.208	journal	November 2007
A simple density functional theory for inhomogeneous liquids: Wetting by gas at a solid-liquid interface Tarazona, P.; Evans, R. Molecular Physics, Vol. 52, Issue 4 https://doi.org/10.1080/00268978400101601	journal	July 1984
Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries Camacho-Forero, Luis E.; Smith, Taylor W.; Bertolini, Samuel The Journal of Physical Chemistry C, Vol. 119, Issue 48 https://doi.org/10.1021/acs.jpcc.5b08254	journal	November 2015
Double-layer effects on simple electrode reactions Weaver, Michael J.; Anson, Fred C. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 84, Issue 1 https://doi.org/10.1016/s0022-0728(77)80227-1	journal	November 1977
Electrosorption Valency and Partial Charge Transfer in Halide and Sulfide Adsorption on Ag(111) Foresti, Maria Luisa; Innocenti, Massimo; Forni, Francesca Langmuir, Vol. 14, Issue 24 https://doi.org/10.1021/la980692t	journal	November 1998
The electrical double layer. III. Modified Gouy−Chapman theory with unequal ion sizes Valleau, J. P.; Torrie, G. M. The Journal of Chemical Physics, Vol. 76, Issue 9 https://doi.org/10.1063/1.443542	journal	May 1982
Concentration and chemical-state profiles at heterogeneous interfaces with sub-nm accuracy from standing-wave ambient-pressure photoemission Nemšák, Slavomír; Shavorskiy, Andrey; Karslioglu, Osman Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6441	journal	November 2014
The relation between the capacity of the electrode double layer and the adsorption of surface-active material Parsons, Roger Transactions of the Faraday Society, Vol. 55 https://doi.org/10.1039/tf9595500999	journal	January 1959
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems Gunceler, Deniz; Letchworth-Weaver, Kendra; Sundararaman, Ravishankar Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 7 https://doi.org/10.1088/0965-0393/21/7/074005	journal	October 2013
Generic density functional for electric double layers in a molecular solvent Biben, T.; Hansen, J. P.; Rosenfeld, Y. Physical Review E, Vol. 57, Issue 4 https://doi.org/10.1103/physreve.57.r3727	journal	April 1998
The Minimum Entropy Production Principle Jaynes, E. T. Annual Review of Physical Chemistry, Vol. 31, Issue 1 https://doi.org/10.1146/annurev.pc.31.100180.003051	journal	October 1980
On the theoretical description of weakly charged surfaces Wang, Rui; Wang, Zhen-Gang The Journal of Chemical Physics, Vol. 142, Issue 10 https://doi.org/10.1063/1.4914170	journal	March 2015
Ab Initio Molecular Dynamics for Molecules with Variable Numbers of Electrons Tavernelli, Ivano; Vuilleumier, Rodolphe; Sprik, Michiel Physical Review Letters, Vol. 88, Issue 21 https://doi.org/10.1103/physrevlett.88.213002	journal	May 2002
Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective Baer, Marcel D.; Kuo, I-Feng W.; Tobias, Douglas J. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp501854h	journal	May 2014
Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method Fang, Ya-Hui; Wei, Guang-Feng; Liu, Zhi-Pan Catalysis Today, Vol. 202 https://doi.org/10.1016/j.cattod.2012.04.055	journal	March 2013
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 110, Issue 32 https://doi.org/10.1021/jp063552y	journal	August 2006
Molecular dynamics simulations of solutions at constant chemical potential Perego, C.; Salvalaglio, M.; Parrinello, M. The Journal of Chemical Physics, Vol. 142, Issue 14 https://doi.org/10.1063/1.4917200	journal	April 2015
Effect of thermal motion on catalytic activity of nanoparticles in polar solvent Bonnet, Nicéphore; Sugino, Osamu; Otani, Minoru The Journal of Chemical Physics, Vol. 140, Issue 4 https://doi.org/10.1063/1.4862503	journal	January 2014
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT Ringe, Stefan; Oberhofer, Harald; Hille, Christoph Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00435	journal	July 2016
Towards an understanding of induced-charge electrokinetics at large applied voltages in concentrated solutions Bazant, Martin Z.; Kilic, Mustafa Sabri; Storey, Brian D. Advances in Colloid and Interface Science, Vol. 152, Issue 1-2 https://doi.org/10.1016/j.cis.2009.10.001	journal	November 2009
The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids Evans, R. Advances in Physics, Vol. 28, Issue 2 https://doi.org/10.1080/00018737900101365	journal	April 1979
Calculation of Redox Potentials and p K _a Values of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory Li, Jian; Fisher, Cindy L.; Chen, Jun L. Inorganic Chemistry, Vol. 35, Issue 16 https://doi.org/10.1021/ic951428f	journal	January 1996
Double-Layer in Ionic Liquids: Paradigm Change? Kornyshev, Alexei A. The Journal of Physical Chemistry B, Vol. 111, Issue 20 https://doi.org/10.1021/jp067857o	journal	May 2007
Computer Simulations of Electrochemical Interfaces Alkire, Richard C.; Kolb, Dieter M. Advances in Electrochemical Science and Engineering https://doi.org/10.1002/9783527616800.ch1	book	February 1999
The concept of absolute electrode potential an attempt at a calculation Trasatti, Sergio Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 52, Issue 3 https://doi.org/10.1016/s0022-0728(74)80446-8	journal	May 1974
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E. The Journal of Physical Chemistry C, Vol. 114, Issue 50 https://doi.org/10.1021/jp110913n	journal	November 2010
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments Fisicaro, G.; Genovese, L.; Andreussi, O. AIP Publishing https://doi.org/10.5451/unibas-ep53948	text	January 2016
Non-equilibrium Thermodynamics Seeberg, Otto Zeitschrift für Physikalische Chemie, Vol. 75, Issue 5_6 https://doi.org/10.1524/zpch.1971.75.5_6.332	journal	September 1971
Dipolar Poisson-Boltzmann Equation: Ions and Dipoles Close to Charged Surfaces Abrashkin, Ariel; Andelman, David; Orland, Henri arXiv https://doi.org/10.48550/arxiv.0705.1269	text	January 2007
Towards an understanding of induced-charge electrokinetics at large applied voltages in concentrated solutions Bazant, Martin Z.; Kilic, Mustafa Sabri; Storey, Brian D. arXiv https://doi.org/10.48550/arxiv.0903.4790	preprint	January 2009
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems Gunceler, Deniz; Letchworth-Weaver, Kendra; Sundararaman, Ravishankar arXiv https://doi.org/10.48550/arxiv.1301.6189	text	January 2013
Continuous Self Energy of Ions at the Dielectric Interface Wang, Rui; Wang, Zhen-Gang arXiv https://doi.org/10.48550/arxiv.1310.8274	text	January 2013
Molecular Dynamics Simulations of Solutions at Constant Chemical Potential Perego, Claudio; Salvalaglio, Matteo; Parrinello, Michele arXiv https://doi.org/10.48550/arxiv.1501.07825	text	January 2015
Predicting the Voltage Dependence of Interfacial Electrochemical Processes at Lithium-Intercalated Graphite Edge Planes Leung, Kevin arXiv https://doi.org/10.48550/arxiv.1502.00187	text	January 2015
How Voltage Drops are Manifested by Lithium Ion Configurations at Interfaces and in Thin Films on Battery Electrodes Leung, Kevin; Leenheer, Andrew arXiv https://doi.org/10.48550/arxiv.1507.02334	text	January 2015
Grand canonical electronic density-functional theory: algorithms and applications to electrochemistry Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A. arXiv https://doi.org/10.48550/arxiv.1701.04490	text	January 2017

Cited By (1)

Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis Lian, Tianquan; Koper, Marc T. M.; Reuter, Karsten The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5088351	journal	January 2019