The Potential of Zero Charge

Lust, Enn

doi:10.1007/0-306-46917-0_1

Cited by 78 publications

(109 citation statements)

References 522 publications

Supporting

Mentioning

104

Contrasting

Order By: Relevance

“…In other words, the higher ∆X, the stronger the modifications occurring at the interface, i.e., the stronger the metal-water interactions. Since ∆X can be estimated [16] from a plot of Φ (as measured in surface physics) against E σ=0 as measured in electrochemistry, the experimental picture is consistent with dE σ=0 /dT becoming more positive as ∆X decreases, i.e., as metal-water interactions become weaker, which supports the qualitative arguments given above. This work has demonstrated that the experimental procedure used in measuring dE σ=0 /dT is apparently at the base of pieces of experimental evidence leading to misleading arguments to interpret the data.…”

Section: Discussionsupporting

confidence: 76%

“…Capacitance-potential curves of metal electrodes in dilute electrolyte solution are typically characterized by a deep minimum [19], whose depth increases with electrolyte dilution, which in the absence of ionic specific adsorption identifies the potential of zero charge [16]. Necessary and sufficient condition to rule out specific adsorption around the potential of zero charge is the independence of E min of the electrolyte concentration.…”

Section: Resultsmentioning

confidence: 99%

“…There is no way to determine separately δΦ and g S dip , although their sum determines the variation of Φ and can be measured experimentally in principle [16]. Thus, there is no way to separate the electronic contribution from the solvent contribution in equation (1) experimentally.…”

Section: Discussionmentioning

confidence: 99%

See 2 more Smart Citations

THE TEMPERATURE COEFFICIENT OF THE POTENTIAL OF ZERO CHARGE OF Ag SINGLE CRYSTAL FACE ELECTRODES IN AQUEOUS ELECTROLYTE SOLUTION

Doubova¹,

Trasatti²

2001

Condens. Matter Phys.

View full text Add to dashboard Cite

The temperature coefficient of the potential of zero charge of Ag single crystal electrodes, dE σ=0 /dT , was measured by recording capacitance curves at different temperatures. Two experimental approaches were adopted: the "continuity" and the "discontinuity" method, consisting in recording curves at different temperatures without and with extraction of the electrode from the solution, respectively. Appreciable differences have been observed. The origin of the differences and their significance are discussed in terms of keeping the appropriate conditions for the electrode/solution interface during the experiments.

show abstract

Section: Discussionsupporting

confidence: 76%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

THE TEMPERATURE COEFFICIENT OF THE POTENTIAL OF ZERO CHARGE OF Ag SINGLE CRYSTAL FACE ELECTRODES IN AQUEOUS ELECTROLYTE SOLUTION

Doubova¹,

Trasatti²

2001

Condens. Matter Phys.

View full text Add to dashboard Cite

show abstract

“…The absolute level of the SHE is difficult to determine experimentally and estimates range from 4.4 to 4.9 eV. 34 Correlating the theoretical electron chemical potential of solvated neutral metal surfaces with the measured PZC provides a theoretical estimate of this absolute potential. 9,10 Here, we reexamine this theoretical estimate with the nonlocal solvation models, CANDLE and SaLSA.…”

Section: E Solvation Of Metal Surfacesmentioning

confidence: 99%

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

Sundararaman

Goddard

2015

The Journal of Chemical Physics

188

247

View full text Add to dashboard Cite

Articles you may be interested inMany important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the class of applicable solutes, or based on solute electron density, which is more general but less accurate, especially for charged systems. We develop an accurate and general solvation model that includes a cavity that is a nonlocal functional of both solute electron density and potential, local dielectric response on this nonlocally determined cavity, and nonlocal approximations to the cavity-formation and dispersion energies. The dependence of the cavity on the solute potential enables an explicit treatment of the solvent charge asymmetry. With four parameters per solvent, this "CANDLE" model simultaneously reproduces solvation energies of large datasets of neutral molecules, cations, and anions with a mean absolute error of 1.8 kcal/mol in water and 3.0 kcal/mol in acetonitrile. C 2015 AIP Publishing LLC. [http://dx

show abstract

“…44 Within both the local density (LDA) 45 and generalized gradient (GGA) 28 approximations to the electronic exchange-correlation energy, we have calculated the potentials of zero charge for various crystalline surfaces of Ag, Au, and Cu, three commonly studied metals. We performed a least-squares linear fit to the intercept of our data, leaving the slope fixed at unity.…”

Section: Potentials Of Zero Charge and Reference To Standard Hydromentioning

confidence: 99%

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

2012

View full text Add to dashboard Cite

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical systems. After reviewing the physics of the underlying fundamental electrochemical concepts, we identify the mapping between commonly measured electrochemical observables and microscopically computable quantities within an, in principle, exact theoretical framework. We then introduce a simple, computationally efficient approximate functional which we find to be quite successful in capturing a priori basic electrochemical phenomena, including the capacitive Stern and diffusive Gouy-Chapman regions in the electrochemical double layer, quantitative values for interfacial capacitance, and electrochemical potentials of zero charge for a series of metals. We explore surface charging with applied potential and are able to place our ab initio results directly on the scale associated with the Standard Hydrogen Electrode (SHE). Finally, we provide explicit details for implementation within standard density-functional theory software packages at negligible computational cost over standard calculations carried out within vacuum environments.

show abstract

The Potential of Zero Charge

Cited by 78 publications

References 522 publications

THE TEMPERATURE COEFFICIENT OF THE POTENTIAL OF ZERO CHARGE OF Ag SINGLE CRYSTAL FACE ELECTRODES IN AQUEOUS ELECTROLYTE SOLUTION

THE TEMPERATURE COEFFICIENT OF THE POTENTIAL OF ZERO CHARGE OF Ag SINGLE CRYSTAL FACE ELECTRODES IN AQUEOUS ELECTROLYTE SOLUTION

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

Contact Info

Product

Resources

About