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Related Concept Videos

The Electrical Double Layer01:30

The Electrical Double Layer

In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...
Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current passing...
Adsorption of Gases on Solids01:28

Adsorption of Gases on Solids

Adsorption is a process where molecules, known as the adsorbates, accumulate on a surface, which is referred to as the adsorbent or substrate. Occurring at the solid-gas interface, this phenomenon is crucial in various scientific and industrial contexts. The reverse of adsorption is desorption.Two types of adsorptions exist: physical (physisorption) and chemical (chemisorption). Physisorption involves gas molecules held to the solid's surface by relatively weak intermolecular van der Waals...
Processes at Electrodes01:30

Processes at Electrodes

The electrode interacts with ions in the electrolyte solution at its interface. The rate of oxidation and reduction depends on the speed at which electrons can transfer through this interface. As ions attach to or leave the electrode surface, the electrode acquires a charge, and an electrical potential forms across the interface, making the process more difficult to reach equilibrium. The charge on the electrode affects the local ion concentrations in the solution, though thermal motion...
Electrochemical Systems01:24

Electrochemical Systems

Electrochemical systems provide a fascinating insight into the dynamic interplay of charged species within various phases. One notable example is the interaction between a membrane permeable to K⁺ ions but not to Cl⁻ ions, separating an aqueous KCl solution from pure water. As K⁺ ions diffuse through the membrane, they generate net charges on each phase, leading to a potential difference between them.Similarly, when a piece of Zn is immersed in an aqueous ZnSO₄ solution, the Zn metal, composed...
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity.

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Related Experiment Video

Updated: Jul 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Beyond the vacuum: modeling the solid-liquid interface for gas-involving electrocatalysis.

Lifang Zhang1, Wei Zheng1, Chengyang Ge1

  • 1School of Chemistry and Chemical Engineering, Nantong Key Laboratory of Green Hydrogen-Ammonia Energy Storage and Conversion, Nantong University, Nantong 226019, China. s.liu@ntu.edu.cn.

Chemical Communications (Cambridge, England)
|July 6, 2026
PubMed
Summary
This summary is machine-generated.

Accurately modeling the electrified solid-liquid interface is key for sustainable energy conversion via electrochemical reduction of carbon dioxide (CO2RR) and nitrogen (NRR). This review details advanced solvation models that overcome vacuum approximations for better theoretical predictions.

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Nanoscale Characterization of Liquid-Solid Interfaces by Coupling Cryo-Focused Ion Beam Milling with Scanning Electron Microscopy and Spectroscopy

Published on: July 14, 2022

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Last Updated: Jul 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Precise Electrochemical Sizing of Individual Electro-Inactive Particles
05:03

Precise Electrochemical Sizing of Individual Electro-Inactive Particles

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Nanoscale Characterization of Liquid-Solid Interfaces by Coupling Cryo-Focused Ion Beam Milling with Scanning Electron Microscopy and Spectroscopy
11:03

Nanoscale Characterization of Liquid-Solid Interfaces by Coupling Cryo-Focused Ion Beam Milling with Scanning Electron Microscopy and Spectroscopy

Published on: July 14, 2022

Area of Science:

  • Electrocatalysis
  • Computational Chemistry
  • Materials Science

Background:

  • Electrochemical reduction of CO2 and N2 is vital for sustainable energy.
  • Accurate theoretical modeling of the solid-liquid interface is challenging.
  • Standard DFT methods often neglect crucial interfacial effects.

Purpose of the Study:

  • To review the evolution of solvation models for gas-involving electrocatalysis.
  • To highlight methods that account for interfacial phenomena.
  • To guide the design of advanced electrocatalysts.

Main Methods:

  • Systematic review of computational approaches.
  • Assessment of models from CHE to explicit/hybrid frameworks.
  • Focus on solvent effects and field-dependent kinetics.

Main Results:

  • Physicochemical features of the solid-liquid interface are outlined.
  • Hierarchy of solvation models discussed, from implicit to explicit.
  • Capability of models to capture proton transfer and kinetics evaluated.

Conclusions:

  • Advanced solvation models are essential for realistic simulations.
  • Future directions include GC-DFT, AI, and in situ spectroscopy.
  • Improved modeling will accelerate the design of efficient electrocatalysts.