相关论文: Capacitance and Structure of Electric Double Layer…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
The structure of the electrical double layer (EDL) formed near graphene in aqueous environments strongly impacts its performance for a plethora of applications, including capacitive deionization. In particular, adsorption and organization…
We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We find that the capacitance first increases with ion…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
Mean-field theories claim that the capacitance of the double-layer formed at a metal/ionic conductor interface cannot be larger than that of the Helmholtz capacitor, whose width is equal to the radius of an ion. However, in some experiments…
Confinement strongly influences electrochemical systems, where structural control has enabled advances in nanofluidics, sensing, and energy storage. In electric double-layer capacitors (EDLCs), or supercapacitors, energy density is governed…
Porous electrodes{made of hierarchically nanostructured materials{are omnipresent in various electrochemical energy technologies from batteries and supercapacitors to sensors and electrocatalysis. Modeling the system-level macroscopic…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
A theoretical analysis of Coulomb systems on lattices in general dimensions is presented. The thermodynamics is developed using Debye-Huckel theory with ion-pairing and dipole-ion solvation, specific calculations being performed for 3D…
Supercapacitors (aka electrostatic double-layer capacitors -- EDLCs) offer excellent power storage capacity and kinetics, but suffer under rapid self-discharge. We introduced a zeolite framework into the active capacitor electrode, with the…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…
A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the…
One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…