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Computational Insights into the Relationship Between Solution Concentration and Adsorption Energy.
Wangyan Lv1, Wenjie Zhou2, Ming Nie1
1Guangdong Provincial Key Laboratory of Electric Power Equipment Reliability, Electric Power Research Institute of Guangdong Power Grid Co., Ltd., Guangzhou 510080, China.
Molecules (Basel, Switzerland)
|March 14, 2026
Summary
Corrosive ions like chloride and sulfur interact with metals, influencing material failure. Increased ion concentration slightly raises metal work function, strengthening interactions and affecting electrochemical reactions.
Area of Science:
- Electrochemistry
- Materials Science
- Corrosion Science
Background:
- Electrochemical interactions between ions and metals are critical in corrosion.
- Understanding these interactions is key to preventing material failure.
Purpose of the Study:
- To investigate the effect of aggressive ion concentration on metal surfaces.
- To elucidate the role of solution dielectric properties in adsorption phenomena.
Main Methods:
- Langmuir adsorption isotherm modeling.
- Calculation of work function and adsorption energy for Cl and S on Al and Cu.
- Simulation of dielectric properties using implicit solvent models.
Main Results:
- Surface coverage remained stable with increasing ion concentration.
- Increased concentration enhanced electrostatic shielding but did not significantly alter adsorption energy.
- Metal work function increased by 20-90 meV with concentration, dependent on metal and surface orientation.
Conclusions:
- Increased ion concentration strengthens adsorbate-substrate interactions via work function changes.
- These interactions influence the electrochemical reaction kinetics of metals.
- Dielectric properties play a mediating role in ion adsorption and surface behavior.
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