Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface

Generalized Gradient Approximation Made Simple

Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153

Separable dual-space Gaussian pseudopotentials

Goedecker, S., Teter, M., & Hutter, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.1703 · Cited by 7,479

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

VandeVondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., & Hutter, J. (2005) · Computer Physics Communications · doi:10.1016/j.cpc.2004.12.014 · Cited by 5,822

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

VandeVondele, J., & Hutter, J. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2770708 · Cited by 4,672

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

Hartwigsen, C., Goedecker, S., & Hutter, J. (1998) · Physical Review B · doi:10.1103/physrevb.58.3641 · Cited by 4,449

The work function of the elements and its periodicity

Michaelson, H. B. (1977) · Journal of Applied Physics · doi:10.1063/1.323539 · Cited by 4,289

Efficient storage mechanisms for building better supercapacitors

Salanne, M., Rotenberg, B., Naoi, K., Kaneko, K., Taberna, P.-L., Grey, C. P., Dunn, B., & Simon, P. (2016) · Nature Energy · doi:10.1038/nenergy.2016.70 · Cited by 2,181

Crystallization by particle attachment in synthetic, biogenic, and geologic environments

De Yoreo, J. J., Gilbert, P. U. P. A., Sommerdijk, N. A. J. M., Penn, R. L., Whitelam, S., Joester, D., Zhang, H., Rimer, J. D., Navrotsky, A., Banfield, J. F., et al. (2015) · Science · doi:10.1126/science.aaa6760 · Cited by 2,137

Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes

Ledezma-Yanez, I., Wallace, W. D. Z., Sebastián-Pascual, P., Climent, V., Feliu, J. M., & Koper, M. T. M. (2017) · Nature Energy · doi:10.1038/nenergy.2017.31 · Cited by 1,285

On the molecular origin of supercapacitance in nanoporous carbon electrodes

Merlet, C., Rotenberg, B., Madden, P. A., Taberna, P.-L., Simon, P., Gogotsi, Y., & Salanne, M. (2012) · Nature Materials · doi:10.1038/nmat3260 · Cited by 1,042

In situ probing electrified interfacial water structures at atomically flat surfaces

Li, C.-Y., Le, J.-B., Wang, Y.-H., Chen, S., Yang, Z.-L., Li, J.-F., Cheng, J., & Tian, Z.-Q. (2019) · Nature Materials · doi:10.1038/s41563-019-0356-x · Cited by 789

A molecular perspective of water at metal interfaces

Carrasco, J., Hodgson, A., & Michaelides, A. (2012) · Nature Materials · doi:10.1038/nmat3354 · Cited by 705

An efficient orbital transformation method for electronic structure calculations

VandeVondele, J., & Hutter, J. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1543154 · Cited by 702

Interfacial Electrochemistry

Schmickler, W., & Santos, E. (2010) · Springer eBooks · doi:10.1007/978-3-642-04937-8 · Cited by 668

The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy

Velasco-Velez, J.-J., Wu, C. H., Pascal, T. A., Wan, L. F., Guo, J., Prendergast, D., & Salmeron, M. (2014) · Science · doi:10.1126/science.1259437 · Cited by 589

A molecular perspective of water at metal interfaces

Carrasco, J., Hodgson, A., & Michaelides, A. (2012) · UCL Discovery (University College London) · Cited by 490

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

Kühne, T. D., Krack, M., Mohamed, F. R., & Parrinello, M. (2007) · Physical Review Letters · doi:10.1103/physrevlett.98.066401 · Cited by 462

Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode

Casalongue, H. S., Kaya, S., Viswanathan, V., Miller, D. J., Friebel, D., Hansen, H. A., Nørskov, J. K., Nilsson, A., & Ogasawara, H. (2013) · Nature Communications · doi:10.1038/ncomms3817 · Cited by 426

Modeling the electrified solid–liquid interface

Rossmeisl, J., Skúlason, E., Björketun, M. E., Tripkovic, V., & Nørskov, J. K. (2008) · Chemical Physics Letters · doi:10.1016/j.cplett.2008.10.024 · Cited by 419

General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces

Michaelides, A., Ranea, V. A., de Andres, P. L., & King, D. A. (2003) · Physical Review Letters · doi:10.1103/physrevlett.90.216102 · Cited by 408

Ice nanoclusters at hydrophobic metal surfaces

Michaelides, A., & Morgenstern, K. (2007) · Nature Materials · doi:10.1038/nmat1940 · Cited by 384

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

Cheng, T., Wang, L., Merinov, B. V., & Goddard, W. A. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b04006 · Cited by 370

Properties of metal–water interfaces studied from first principles

Schnur, S., & Groß, A. (2009) · New Journal of Physics · doi:10.1088/1367-2630/11/12/125003 · Cited by 339

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

Jinnouchi, R., & Anderson, A. B. (2008) · Physical Review B · doi:10.1103/physrevb.77.245417 · Cited by 318

Electronic Effects in the Electric Double Layer

Schmickler, W. (1996) · Chemical Reviews · doi:10.1021/cr940408c · Cited by 311

Alignment of electronic energy levels at electrochemical interfaces

Cheng, J., & Sprik, M. (2012) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp41652b · Cited by 298

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

Le, J., Iannuzzi, M., Cuesta, A., & Cheng, J. (2017) · Physical Review Letters · doi:10.1103/physrevlett.119.016801 · Cited by 272

Double layer capacitance of Pt(111) single crystal electrodes

Pajkossy, T., & Kolb, D. M. (2001) · Electrochimica Acta · doi:10.1016/s0013-4686(01)00597-7 · Cited by 249

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

Cheng, J., Liu, X., VandeVondele, J., Sulpizi, M., & Sprik, M. (2014) · Accounts of Chemical Research · doi:10.1021/ar500268y · Cited by 246

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

Sakong, S., & Groß, A. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5040056 · Cited by 209

Towards the understanding of the interfacial pH scale at Pt(1 1 1) electrodes

Rizo, R., Sitta, E., Herrero, E., Climent, V., & Feliu, J. M. (2015) · Electrochimica Acta · doi:10.1016/j.electacta.2015.01.069 · Cited by 202

Electrochemical CO Reduction: A Property of the Electrochemical Interface

Bagger, A., Arnarson, L., Hansen, M. H., Spohr, E., & Rossmeisl, J. (2019) · Journal of the American Chemical Society · doi:10.1021/jacs.8b08839 · Cited by 180

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)

Cuesta, A. (2004) · Surface Science · doi:10.1016/j.susc.2004.08.014 · Cited by 176

New understanding of the nature of OH adsorption on Pt(111) electrodes

BERNA, A., CLIMENT, V, & FELIU, J. (2007) · Electrochemistry Communications · doi:10.1016/j.elecom.2007.09.018 · Cited by 161

Double Layer at the Pt(111)–Aqueous Electrolyte Interface: Potential of Zero Charge and Anomalous Gouy–Chapman Screening

Ojha, K., Arulmozhi, N., Aranzales, D., & Koper, M. T. M. (2020) · Angewandte Chemie International Edition · doi:10.1002/anie.201911929 · Cited by 160

Hydrophobic Water Probed Experimentally at the Gold Electrode/Aqueous Interface

Tong, Y., Lapointe, F., Thämer, M., et al. (2017) · Angewandte Chemie International Edition · doi:10.1002/anie.201612183 · Cited by 140

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

Valette, G. (1989) · Journal of Electroanalytical Chemistry · doi:10.1016/0022-0728(89)80112-3 · Cited by 138

Structure of the water/platinum interface––a first principles simulation under bias potential

Otani, M., Hamada, I., Sugino, O., Morikawa, Y., Okamoto, Y., & Ikeshoji, T. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b803541e · Cited by 135

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

Kristoffersen, H. H., Vegge, T., & Hansen, H. A. (2018) · Chemical Science · doi:10.1039/c8sc02495b · Cited by 117

The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

Le, J., Cuesta, Á., & Cheng, J. J. (2017) · Journal of Electroanalytical Chemistry · doi:10.1016/j.jelechem.2017.09.002 · Cited by 95

Thermodynamic approach to the double layer capacity of a Pt(111) electrode in perchloric acid solutions

Garcı́a-Aráez, N., Climent, V., Herrero, E., Feliu, J. M., & Lipkowski, J. (2005) · Electrochimica Acta · doi:10.1016/j.electacta.2005.10.043 · Cited by 94

Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics

Le, J., Fan, Q., Pérez-Martínez, L., et al. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp00615f · Cited by 86

ChemInform Abstract: DOUBLE LAYER ON SILVER SINGLE CRYSTAL ELECTRODES IN CONTACT WITH ELECTROLYTES HAVING ANIONS WHICH ARE SLIGHTLY SPECIFICALLY ADSORBED. PART II. THE (100) FACE

Valette, G. (1982) · ChemInform · doi:10.1002/chin.198244027 · Cited by 73

On the origin of the double layer capacitance maximum of Pt(111) single crystal electrodes

Pajkossy, T., & Kolb, D. M. (2003) · Electrochemistry Communications · doi:10.1016/s1388-2481(03)00046-8 · Cited by 68

Double layer of platinum electrodes: Non-monotonic surface charging phenomena and negative double layer capacitance

Huang, J., Zhou, T., Zhang, J., & Eikerling, M. H. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5010999 · Cited by 59

First-Principles Simulations of an Aqueous CO/Pt(111) Interface

Lan, J., Hutter, J., & Iannuzzi, M. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b05933 · Cited by 55

Modeling interfacial electrochemistry: concepts and tools

Lautar, A. K., Hagopian, A., & Filhol, J. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp06684e · Cited by 48

Synthesis and assembly of colloidal cuboids with tunable shape biaxiality

Yang, Y., Chen, G., Thanneeru, S., He, J., Liu, K., & Nie, Z. (2018) · Nature Communications · doi:10.1038/s41467-018-06975-8 · Cited by 27

Model for the electrostatic response of the copper–water interface

Walbran, S., Mazzolo, A., Halleý, J. W., et al. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477455 · Cited by 13

Hydrogen bond network connectivity in the electric double layer dominates the kinetic pH effect in hydrogen electrocatalysis on Pt

Li, P., Jiang, Y., Hu, Y., Men, Y., Liu, Y., Cai, W., & Chen, S. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00846-8 · Cited by 852

Interfacial water engineering boosts neutral water reduction

Sun, K., Wu, X., Zhuang, Z., Liu, L., Fang, J., Zeng, L., Ma, J., Liu, S., Li, J., Dai, R., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-33984-5 · Cited by 363

On the importance of the electric double layer structure in aqueous electrocatalysis

Shin, S.-J., Kim, D. H., Bae, G., Ringe, S., Choi, H., Lim, H.-K., Choi, C. H., & Kim, H. (2022) · Nature Communications · doi:10.1038/s41467-021-27909-x · Cited by 325

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Warburton, R. E., Soudackov, A. V., & Hammes-Schiffer, S. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00929 · Cited by 322