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Related Concept Videos

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...
Extraction: Advanced Methods00:56

Extraction: Advanced Methods

Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is formed in...
Electrodeposition01:08

Electrodeposition

Electrodeposition is a technique used to separate an analyte from interferents by electrochemical processes. Here, the analyte is a metal ion that can be deposited on an electrode immersed in the sample solution. The electrochemical setup consists of an anode and a cathode. When an electric current is applied to the setup, oxidation occurs at the anode. At the cathode, which consists of a large metal surface, metal ions undergo reduction and deposit onto the surface.
Electrodeposition can...
Strong Acid and Base Solutions03:22

Strong Acid and Base Solutions

A strong acid is a compound that dissociates completely in an aqueous solution and produces a concentration of hydronium ions equal to the initial concentration of acid. For example, 0.20 M hydrobromic acid will dissociate completely in water and produces 0.20 M of hydronium ions and 0.20 M of bromide ions.

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Updated: May 23, 2026

Preparation of Expanded Chitin Foams and their Use in the Removal of Aqueous Copper
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Preparation of Expanded Chitin Foams and their Use in the Removal of Aqueous Copper

Published on: February 27, 2021

Quantifying Hydroxyl Adsorption on Copper with Electrochemical-Aware Random Phase Approximation.

Dongfang Cheng1, Dongxiao Chen1, Qian-Yu Liu1

  • 1Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, California 90095, United States.

Journal of Chemical Theory and Computation
|May 21, 2026
PubMed
Summary
This summary is machine-generated.

Accurate adsorption thermodynamics of hydroxyl (*OH) on copper (Cu) surfaces were predicted using electrochemical-aware random phase approximation (RPA) methods. This advanced approach accurately describes electrocatalytic conditions, outperforming standard density functional approximations.

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Accumulation and Analysis of Cuprous Ions in a Copper Sulfate Plating Solution
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Accumulation and Analysis of Cuprous Ions in a Copper Sulfate Plating Solution

Published on: March 20, 2019

Area of Science:

  • Computational chemistry
  • Surface science
  • Electrochemistry

Background:

  • Accurate adsorption thermodynamics at electrified metal interfaces are crucial for surface science, catalysis, and electrochemical modeling.
  • Standard density functional approximations struggle with these calculations and experimental benchmarking is difficult.

Purpose of the Study:

  • To apply electrochemical-aware random phase approximation (RPA) methods for a reference-quality description of hydroxyl (*OH) adsorption on Cu(100) under electrocatalytic conditions.
  • To quantify *OH binding at different sites and under applied potential.
  • To provide a mechanistic understanding of adsorption thermodynamics.

Main Methods:

  • Electrochemical-aware RPA methods incorporating solvent dielectric screening and grand-canonical constant-potential control.
  • Analysis of site dependence of *OH binding at the potential of zero charge.
  • Comparison with widely used GGA functionals (PBE, RPBE).
  • G0W0-RPA electronic structure analysis.

Main Results:

  • Electrochemical-aware RPA accurately reproduces experimental *OH desorption fingerprint, predicting a desorption potential of -0.54 V vs SHE.
  • GGA functionals underestimate *OH stability and compress the stability window under reducing conditions.
  • Many-body accuracy qualitatively alters predicted interfacial speciation for *OH and *CO coadsorption.

Conclusions:

  • Electrochemical-aware RPA is established as a broadly applicable, systematically improvable many-body framework for quantitative adsorption thermodynamics at constant potential.
  • This method enables predictive surface-state maps for complex electrochemical interfaces.
  • It offers a pathway to overcome limitations of standard DFT approximations in electrochemistry.