Abstract
Our current understanding of the structure of electrode-electrolyte interfaces and double layers will be presented from a theoretical point of view. Furthermore, recent attempts to consider varying electrode potentials in theoretical studies will be discussed. Although there have been significant advances in recent years as far as the modeling of electrode-electrolyte interfaces is concerned, still further progress is needed to get a more complete understanding of these scientifically interesting and technologically relevant systems.
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References
Andreussi O, Marzari N (2014) Electrostatics of solvated systems in periodic boundary conditions. Phys Rev B 90:245101. https://doi.org/10.1103/PhysRevB.90.245101
Andreussi O, Dabo I, Marzari N (2012) Revised self-consistent continuum solvation in electronic-structure calculations. J Chem Phys 136:064102. https://doi.org/10.1063/1.3676407
Behler J (2014) Representing potential energy surfaces by high-dimensional neural network potentials. J Phys Condens Matter 26:183001
Bohnen KP, Kolb DM (1998) Charge- versus adsorbate-induced lifting of the Au(100)-(hex) reconstruction in an electrochemical environment. Surf Sci 407:L629–L632. https://doi.org/10.1016/S0039-6028(98)00232-5
Bonnet N, Morishita T, Sugino O, Otani M (2012) First-principles molecular dynamics at a constant electrode potential. Phys Rev Lett 109:266101. https://doi.org/10.1103/PhysRevLett.109.266101
Bonthuis DJ, Netz RR (2013) Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid–electrolyte interfaces. J Phys Chem B 117:11397–11413. https://doi.org/10.1021/jp402482q
Bukowski R, Szalewicz K, Groenenboom GC, van der Avoird A (2007) Predictions of the properties of water from first principles. Science 315:1249
Carrasco J, Santra B, Klimes̆ J, Michaelides A (2011) To wet or not to wet? Dispersion forces tip the balance for water ice on metals. Phys Rev Lett 106:026101. https://doi.org/10.1103/PhysRevLett.106.026101
Carrasco J, Klimes̆ J, Michaelides A (2013) The role of van der Waals forces in water adsorption on metals. J Chem Phys 138:024708. https://doi.org/10.1063/1.4773901
Chapman DL (1913) A contribution to the theory of electrocapillarity. PhilMag 25:475
Che JG, Chan CT (2003) Charge transfer, surface charging, and overlayer-induced faceting. Phys Rev B 67:125411. https://doi.org/10.1103/PhysRevB.67.125411
Chen B, Ivanov I, Klein ML, Parrinello M (2003) Hydrogen bonding in water. Phys Rev Lett 91:215503. https://doi.org/10.1103/PhysRevLett.91.215503
Cheng J, Sprik M (2014) The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation. J Phys Condens Matter 26:244108
Crozier PS, Rowley RL, Henderson D (2000) Molecular dynamics calculations of the electrochemical properties of electrolyte systems between charged electrodes. J Chem Phys 113:9202
Cuesta A (2004) Measurement of the surface charge density of CO-saturated Pt(111) electrodes as a function of potential: the potential of zero charge of Pt(111). Surf Sci 572:11–22. https://doi.org/10.1016/j.susc.2004.08.014
Daw MS, Baskes MI (1984) Embedded-atom method: derivation and applications to impurities, surfaces, and other defects in metals. Phys Rev B 29:6443
Daw MS, Foiles SM, Baskes MI (1993) The embedded-atom method – a review of theory and applications. Mater Sci Rep 9:252
Dion M, Rydberg H, Schröder E, Langreth DC, Lundqvist BI (2004) Van der Waals density functional for general geometries. Phys Rev Lett 92:246401
Do H, Besley NA (2012) Structural optimization of molecular clusters with density functional theory combined with basin hopping. J Chem Phys 137:134106. https://doi.org/10.1063/1.4755994
Eslamibidgoli MJ, Groß A, Eikerling M (2017) Surface configuration and wettability of nickel(oxy)hydroxides: a first-principles investigation. Phys Chem Chem Phys 19:22659–22669. https://doi.org/10.1039/C7CP03396F
Fantauzzi D, Bandlow J, Sabo L, Mueller JE, van Duin ACT, Jacob T (2014) Development of a reaxff potential for Pt-O systems describing the energetics and dynamics of Pt-Oxide formation. Phys Chem Chem Phys 16:23118–23133. https://doi.org/10.1039/C4CP03111C
Feibelman PJ (2002) Partial dissociation of water on Ru(0001). Science 295:99
Fernández-Serra MV, Artacho E (2004) Network equilibration and first-principles liquid water. J Chem Phys 121:11136–11144. https://doi.org/10.1063/1.1813431
Filhol JS, Bocquet ML (2007) Charge control of the water monolayer/pd interface. Chem Phys Lett 438:203
Filhol JS, Neurock M (2006) Elucidation of the electrochemical activation of water over pd by first principles. Angew Chem Int Ed 45:402
Fischer JM, Mahlberg D, Roman T, Groß A (2016) Water adsorption on bimetallic PtRu/Pt(111) surface alloys. Proc R Soc A 472:20160618. https://doi.org/10.1098/rspa.2016.0618
Forster-Tonigold K, Groß A (2014) Dispersion corrected RPBE studies of liquid water. J Chem Phys 141:064501. https://doi.org/10.1063/1.4892400
Franaszczuk K, Herrero E, Zelenay P, Wieckowski A, Wang J, Masel RI (1992) A comparison of electrochemical and gas-phase decomposition of methanol on platinum surfaces. J Phys Chem 96:8509–8516. https://doi.org/10.1021/j100200a056
Fritsch S, Potestio R, Donadio D, Kremer K (2014) Nuclear quantum effects in water: a multiscale study. J Chem Theory Comput 10:816–824. https://doi.org/10.1021/ct4010504
Fu CL, Ho KM (1989) External-charge-induced surface reconstruction on Ag(110). Phys Rev Lett 63:1617–1620. https://doi.org/10.1103/PhysRevLett.63.1617
Gaigeot MP, Sprik M, Sulpizi M (2012) Oxide/water interfaces: how the surface chemistry modifies interfacial water properties. J Phys Condens Matter 24:124106
Garcia-Araez N, Koper MTM (2010) A sublattice-model isotherm for the competitive coadsorption of hydrogen and bromide on a Pt(100) electrode. Phys Chem Chem Phys 12:143–148. https://doi.org/10.1039/B912091B
Garcia-Araez N, Climent V, Herrero E, Feliu J, Lipkowski J (2005a) Thermodynamic studies of chloride adsorption at the pt(111) electrode surface from 0.1 m {HClO4} solution. J Electroanal Chem 576:33–41. https://doi.org/10.1016/j.jelechem.2004.10.003
Garcia-Araez N, Climent V, Herrero E, Feliu JM, Lipkowski J (2005b) Determination of the Gibbs excess of H adsorbed at a Pt(111) electrode surface in the presence of co-adsorbed chloride. J Electroanal Chem 582:76–84. https://doi.org/10.1016/j.jelechem.2005.01.031
Garcia-Araez N, Climent V, Herrero E, Feliu J, Lipkowski J (2006) Thermodynamic studies of bromide adsorption at the Pt(111) electrode surface perchloric acid solutions: comparison with other anions. J Electroanal Chem 591:149–158. https://doi.org/10.1016/j.jelechem.2006.04.008
Goddard WA III, Merinov BV, van Duin ACT, Jacob T, Blanco M, Molinero V, Jang SS, Jang YH (2003) Multi-paradigm multi-scale simulations for fuel cell catalysts. Mol Simul 32:251
Gohda Y, Schnur S, Groß A (2008) Influence of water on elementary reaction steps in electrocatalysis. Faraday Discuss 140:233–244
Gossenberger F, Roman T, Forster-Tonigold K, Groß A (2014) Work function change of platinum electrodes induced by halide adsorption. Beilstein J Nanotechnol 5:152–161
Gossenberger F, Roman T, Groß A (2015) Equilibrium coverage of halides on metal electrodes. Surf Sci 631:17–22. https://doi.org/10.1016/j.susc.2014.01.021
Gossenberger F, Roman T, Groß A (2016) Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective. Electrochim Acta 216:152–159. https://doi.org/10.1016/j.electacta.2016.08.117
Gouy LG (1910) Sur la constitution de la charge électrique à la surface d’un électrolyte. J Phys Theor Appl 9:457
Grimme S (2004) Accurate description of van der waals complexes by density functional theory including empirical corrections. J Comput Chem 25:1463
Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104
Groß A (2002) The virtual chemistry lab for reactions at surfaces: is it possible? Will it be helpful? Surf Sci 500:347
Groß A (2009) Theoretical surface science – a microscopic perspective, 2nd edn. Springer, Berlin
Groß A, Gossenberger F, Lin X, Naderian M, Sakong S, Roman T (2014) Water structures at metal electrodes studied by ab initio molecular dynamics simulations. J Electrochem Soc 161:E3015–E3020. https://doi.org/10.1149/2.003408jes
Habershon S, Markland TE, Manolopoulos DE (2009) Competing quantum effects in the dynamics of a flexible water model. J Chem Phys 131:024501. https://doi.org/10.1063/1.3167790
Hafner J, Wolverton C, Ceder G (2006) Toward computational material design: the impact of density functional theory on materials research. MRS Bull 31:659
Halck NB, Petrykin V, Krtil P, Rossmeisl J (2014) Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction. Phys Chem Chem Phys 16:13682–13688. https://doi.org/10.1039/C4CP00571F
Hammer B, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59: 7413
Hansen HA, Man IC, Studt F, Abild-Pedersen F, Bligaard T, Rossmeisl J (2010) Electrochemical chlorine evolution at rutile oxide (110) surfaces. Phys Chem Chem Phys 12:283–290. https://doi.org/10.1039/B917459A
Hansen MH, Rossmeisl J (2016) pH in grand canonical statistics of an electrochemical interface. J Phys Chem C 120:29135–29143. https://doi.org/10.1021/acs.jpcc.6b09019
Hansen MH, Nilsson A, Rossmeisl J (2017) Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale. Phys Chem Chem Phys 19:23505–23514. https://doi.org/10.1039/C7CP03576D
Helmholtz H (1853) Ueber einige Gesetze der Vertheilung elektrischer Ströme in körperlichen Leitern mit Anwendung auf die thierisch-elektrischen Versuche. Pogg Ann 89:211
Heras JM, Viscido L (1980) Work function changes upon water contamination of metal surfaces. Appl Surf Sci 4:238–241. https://doi.org/10.1016/0378-5963(80)90133-6
Hoffmann W, Benndorf C (1997) Investigations on the influence of substrate geometry of flat and stepped ruthenium surfaces Ru(0001) and Ru(10\(\bar {1}\)8) on the adsorption kinetics of H2O and D2O. Surf Sci 377–379:681–686. https://doi.org/10.1016/S0039-6028(96)01468-9
Imoto S, Forbert H, Marx D (2015) Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar. Phys Chem Chem Phys 17:24224–24237. https://doi.org/10.1039/C5CP03069B
Jinnouchi R, Kodama K, Morimoto Y (2014) DFT calculations on H, OH and O adsorbate formations on Pt(111) and Pt(332) electrodes. J Electroanal Chem 716:31–44. https://doi.org/10.1016/j.jelechem.2013.09.031
Keith JA, Jerkiewicz G, Jacob T (2010) Theoretical investigations of the oxygen reduction reaction on Pt(111). Chem Phys Chem 11:2779–2794. https://doi.org/10.1002/cphc.201000286
Kiskinova M, Pirug G, Bonzel H (1985) Adsorption and decomposition of H2O on a k-covered Pt(111) surface. Surf Sci 150:319–338. https://doi.org/10.1016/0039-6028(85)90649-1
Kolb DM (2002) An atomistic view of electrochemistry. Surf Sci 500:722
Langenbach E, Spitzer A, Lüth H (1984) The adsorption of water on Pt(111) studied by irreflection and UV-photoemission spectroscopy. Surf Sci 147:179–190. https://doi.org/10.1016/0039-6028(84)90174-2
Leach AR (2001) Molecular modelling: principles and applications, 2nd edn. Pearson, Harlow
Lilach Y, Romm L, Livneh T, Asscher M (2001) The first layers of water on ru(001). J Phys Chem B 105:2736–2742. https://doi.org/10.1021/jp003511g
Lin IC, Seitsonen AP, Tavernelli I, Rothlisberger U (2012) Structure and dynamics of liquid water from ab initio molecular dynamics–comparison of BLYP, PBE, and revPBE density functionals with and without van der Waals corrections. J Chem Theory Comput 8:3902–3910. https://doi.org/10.1021/ct3001848
Lin X, Gossenberger F, Groß A (2016) Ionic adsorbate structures on metal electrodes calculated from first-principles. Ind Eng Chem Res 55(42):11107–11113. https://doi.org/10.1021/acs.iecr.6b03087
Liu LM, Krack M, Michaelides A (2009) Interfacial water: a first principles molecular dynamics study of a nanoscale water film on salt. J Chem Phys 130:234702. https://doi.org/10.1063/1.3152845
Lorenz S, Scheffler M, Groß A (2006) Descriptions of surface chemical reactions using a neural network representation. Phys Rev B 73:115431
Lozovoi AY, Alavi A (2003) Reconstruction of charged surfaces: general trends and a case study of Pt(110) and Au(110). Phys Rev B 68:245416. https://doi.org/10.1103/PhysRevB.68.245416
Lozovoi AY, Alavi A, Kohanoff J, Lynden-Bell RM (2001) Ab initio simulation of charged slabs at constant chemical potential. J Chem Phys 115:1661
Marx D, Hutter J (2009) Ab initio molecular dynamics: basic theory and advanced methods. Cambridge University Press, Cambridge
Mathew K, Sundararaman R, Letchworth-Weaver K, Arias TA, Hennig RG (2014) Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways. J Chem Phys 140:084106. https://doi.org/10.1063/1.4865107
Mermin ND (1965) Thermal properties of inhomogeneous electron gas. Phys Rev 137:A 1441
Michaelides A (2006) Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more. Appl Phys A 85:415
Mom RV, Cheng J, Koper MTM, Sprik M (2014) Modeling the oxygen evolution reaction on metal oxides: the influence of unrestricted DFT calculations. J Phys Chem C 118:4095–4102. https://doi.org/10.1021/jp409373c
Morawietz T, Behler J (2013) A density-functional theory-based neural network potential for water clusters including van der Waals corrections. J Phys Chem A 117:7356–7366
Morawietz T, Singraber A, Dellago C, Behler J (2016) How van der Waals interactions determine the unique properties of water. Proc Natl Acad Sci 113:8368–8373
Morrone JA, Car R (2008) Nuclear quantum effects in water. Phys Rev Lett 101:017801. https://doi.org/10.1103/PhysRevLett.101.017801
Natarajan SK, Behler J (2016) Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces. Phys Chem Chem Phys 18:28704–28725. https://doi.org/10.1039/C6CP05711J
Nørskov JK, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin JR, Bligaard T, Jónsson H (2004) Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J Phys Chem B 108:17886–17892. https://doi.org/10.1021/jp047349j
Nørskov JK, Bligaard T, Logadottir A, Kitchin JR, Chen JG, Pandelov S, Stimming U (2005) Trends in the exchange current for hydrogen evolution. J Electrochem Soc 152:J23
Nosé S (1984) A unified formulation for the constant temperature molecular dynamics method. J Chem Phys 81:511
Paier J, Marsman M, Kresse G (2007) Why does the B3LYP hybrid functional fail for metals? J Chem Phys 127:024103
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865
Petrii OA (2013) Zero charge potentials of platinum metals and electron work functions (review). Russ J Electrochem 49:401–422. https://doi.org/10.1134/S1023193513050145
Raghavan K, Foster K, Motakabbir K, Berkowitz M (1991) Structure and dynamics of water at the Pt(111) interface: molecular dynamics study. J Chem Phys 94:2110–2117
Reiss H, Heller A (1985) The absolute potential of the standard hydrogen electrode: a new estimate. J Phys Chem 89:4207–4213. https://doi.org/10.1021/j100266a013
Reuter K, Scheffler M (2001) Composition, structure, and stability of RuO2(110) as a function of oxygen pressure. Phys Rev B 65:035406
Rogal J, Reuter K, Scheffler M (2007) CO oxidation at Pd(100): a first-principles constrained thermodynamics study. Phys Rev B 75:205433. https://doi.org/10.1103/PhysRevB.75.205433
Roman T, Groß A (2013) Structure of water layers on hydrogen-covered Pt electrodes. Catal Today 202:183–190
Roman T, Gossenberger F, Forster-Tonigold K, Groß A (2014) Halide adsorption on close-packed metal electrodes. Phys Chem Chem Phys 16:13630–13634. https://doi.org/10.1039/C4CP00237G
Rossmeisl J, Nørskov JK, Taylor CD, Janik MJ, Neurock M (2006) Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111). J Phys Chem B 110:21833–21839. https://doi.org/10.1021/jp0631735
Rossmeisl J, Skúlason E, Björketun MJ, Tripkovic V, Nørskov JK (2008) Modeling the electrified solid-liquid interface. Chem Phys Lett 466:68
Rossmeisl J, Chan K, Ahmed R, Tripkovic V, Bjorketun ME (2013) pH in atomic scale simulations of electrochemical interfaces. Phys Chem Chem Phys 15:10321–10325. https://doi.org/10.1039/C3CP51083B
Roudgar A, Groß A (2003a) Local reactivity of metal overlayers: density functional theory calculations of Pd on Au. Phys Rev B 67:033409
Roudgar A, Groß A (2003b) Local reactivity of thin Pd overlayers on Au single crystals. J Electroanal Chem 548:121
Roudgar A, Groß A (2005a) Hydrogen adsorption energies on bimetallic overlayer systems at the solid-vacuum and the solid-liquid interface. Surf Sci 597:42
Roudgar A, Groß A (2005b) Water bilayer on the Pd/Au(111) overlayer system: coadsorption and electric field effects. Chem Phys Lett 409:157
Sakong S, Groß A (2016) The importance of the electrochemical environment in the electro-oxidation of methanol on Pt(111). ACS Catal 6:5575–5586. https://doi.org/10.1021/acscatal.6b00931
Sakong S, Groß A (2017) Methanol oxidation on Pt(111) from first-principles in heterogeneous and electrocatalysis. Electrocatal 8:577–586. https://doi.org/10.1007/s12678-017-0370-1
Sakong S, Naderian M, Mathew K, Hennig RG, Groß A (2015) Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method. J Chem Phys 142:234107. https://doi.org/10.1063/1.4922615
Sakong S, Forster-Tonigold K, Groß A (2016) The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles. J Chem Phys 144:194701. https://doi.org/10.1063/1.4922615
Santra B, Michaelides A, Scheffler M (2007) On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. J Chem Phys 127:184104
Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M (2008) On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. J Chem Phys 129:194111. https://doi.org/10.1063/1.3012573
Schlögl R (2010) The role of chemistry in the energy challenge. ChemSusChem 3:209–222
Schmickler W, Santos E (2010) Interfacial electrochemistry, 2nd edn. Springer, Berlin
Schneider WB, Auer AA (2014) Constant chemical potential approach for quantum chemical calculations in electrocatalysis. Beilstein J Nanotechnol 5:668–676. https://doi.org/10.3762/bjnano.5.79
Schnur S, Groß A (2009) Properties of metal-water interfaces studied from first principles. New J Phys 11:125003
Schnur S, Groß A (2011) Challenges in the first-principles description of reactions in electrocatalysis. Catal Today 165:129–137. https://doi.org/10.1016/j.cattod.2010.11.071
Siepmann JI, Sprik M (1995) Influence of surface topology and electrostatic potential on water/electrode systems. J Chem Phys 102:511–524. https://doi.org/10.1063/1.469429
Skúlason E, Karlberg GS, Rossmeisl J, Bligaard T, Greeley J, Jónsson H, Nørskov JK (2007) Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. Phys Chem Chem Phys 9:3241
Soper AK (2007) Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water. J Phys Condens Matter 19:335206
Spohr E (1989) Computer simulations of the water/platinum interface. J Phys Chem 93:6171
Spohr E (1997) Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions. J Chem Phys 107:6342–6348
Stern O (1924) Zur Theorie der Elektrolytischen Doppelschicht. Z Elektrochem 30:508
Sundararaman R, Schwarz K (2017) Evaluating continuum solvation models for the electrode-electrolyte interface: challenges and strategies for improvement. J Chem Phys 146:084111. https://doi.org/10.1063/1.4976971
Taylor CD, Wasileski SA, Filhol JS, Neurock M (2006) First principles reaction modeling of the electrochemical interface: consideration and calculation of a tunable surface potential from atomic and electronic structure. Phys Rev B 73:165402
Tkatchenko A, Scheffler M (2009) Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Phys Rev Lett 102:073005. https://doi.org/10.1103/PhysRevLett.102.073005
Todorova M, Lundgren E, Blum V, Mikkelsen A, Gray S, Gustafson J, Borg M, Rogal J, Reuter K, Andersen JN, Scheffler M (2003) The Pd(100)-\((\sqrt {5}\times \sqrt {5})R27^\circ \)-O surface oxide revisited. Surf Sci 541:101
Tonigold K, GroßA (2012) Dispersive interactions in water bilayers at metallic surfaces: a comparison of the PBE and RPBE functional including semi-empirical dispersion corrections. J Comput Chem 33:695–701. https://doi.org/10.1002/jcc.22900
Trasatti S (1983) Structuring of the solvent at metal/solution interfaces and components of the electrode potential. J Electroanal Chem 150:1–15. https://doi.org/10.1016/S0022-0728(83)80183-1
Trasatti S (1986) The absolute electrode potential: an explanatory note. Pure Appl Chem 58: 955–966. https://doi.org/10.1351/pac198658070955
Trasatti S (1991) Physical electrochemistry of ceramic oxides. Electrochim Acta 36:225–241. https://doi.org/10.1016/0013-4686(91)85244-2
Trasatti S (1995) Surface science and electrochemistry: concepts and problems. Surf Sci 335:1
Tripkovic V, Björketun ME, Skúlason E, Rossmeisl J (2011) Standard hydrogen electrode and potential of zero charge in density functional calculations. Phys Rev B 84:115452. https://doi.org/10.1103/PhysRevB.84.115452
VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M (2005) The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. J Chem Phys 122:014515. https://doi.org/10.1063/1.1828433
Wang HF, Liu ZP (2009) Formic acid oxidation at pt/h2o interface from periodic dft calculations integrated with a continuum solvation model. J Phys Chem C 113:17502–17508. https://doi.org/10.1021/jp9059888
Wasileski SA, Janik MJ (2008) A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects. Phys Chem Chem Phys 10:3613
Weaver MJ (1998) Potentials of zero charge for platinum(111)-aqueous interfaces: a combined assessment from in-situ and ultrahigh-vacuum measurements. Langmuir 14:3932–3936. https://doi.org/10.1021/la9801054
Xia X, Berkowitz ML (1995) Electric-field induced restructuring of water at a platinum-water interface: a molecular dynamics computer simulation. Phys Rev Lett 74:3193–3196
Zhang C, Wu J, Galli G, Gygi F (2011) Structural and vibrational properties of liquid water from van der Waals density functionals. J Chem Theory Comput 7(10):3054–3061. https://doi.org/10.1021/ct200329e
Zhao J, Chan CT, Che JG (2007) Effects of an electric field on a water bilayer on Ag(111). Phys Rev B 75:085435. https://doi.org/10.1103/PhysRevB.75.085435
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Groß, A. (2020). Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44680-6_7
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