相关论文: Capacitance and Structure of Electric Double Layer…

In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…

The electric double layer structure in an electrolyte close to a solid substrate near the three-phase contact line is approximated by considering the linearized Poisson-Boltzmann equation in a wedge geometry. The mathematical approach…

A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…

In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…

Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…

The classical treatment of the electrical double-layer (EDL) structure at a planar metal/electrolyte junction via the Gouy-Chapman-Stern (GCS) approach is based on the Poisson equation relating the electrostatic potential to the net mean…

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons…

For the structure of the thin electrical double layer~(EDL) and the property related to the EDL capacitance, we analyze boundary layer solutions (corresponding to the electrostatic potential) of a non-local elliptic equation which is a…

Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…

We perform computational investigations of electrolyte-mediated interactions of charged colloidal particles confined within nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on colloid-wall…

The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…

The purpose of this study is to provide data for the primitive model of the electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant $\epsilon=…

The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…

We report a detailed theoretical investigation on electrochemical capacitance of a nanoscale capacitor where there is a DC coupling between the two conductors. For this ``leaky'' quantum capacitor, we have derived general analytic…

The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot…

Electrodes composed of activated carbon (AC) particles can desalinate water by ion electrosorption. To describe ion electrosorption mathematically, accurate models are required for the structure of the electrical double layers (EDLs) that…

Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…

In electronic devices where a two-dimensional electron gas (2DEG) comprises one or both sides of a plane capacitor, the resulting capacitance $C$ can be larger than the "geometric capacitance" $C_g$ determined by the physical separation $d$…

Mean-field electrostatics is used to calculate the bending moduli of an electric double layer for fixed surface charge density of a macroion in a symmetric 1:1 electrolyte. The resulting expressions for bending stiffness, Gaussian modulus,…

Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…