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How Surface Functionalization Controls Confined Electrolyte Structure and Dynamics at Graphene Interfaces
Lyndon T M Hess1, Nhi P T Nguyen2, Anthony H Dee2
1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
The Journal of Physical Chemistry. B
|October 1, 2025
Summary
Surface chemistry controls confined electrolyte behavior. Polar groups structure interfaces and slow water, while nonpolar groups allow more mobile water, enabling tailored surface design for advanced technologies.
Area of Science:
- Surface Science
- Electrochemistry
- Nanofluidics
Background:
- Understanding confined electrolyte behavior is crucial for electrochemical, membrane, and nanofluidic technologies.
- Surface chemistry plays a key role in modulating these behaviors.
Purpose of the Study:
- To investigate how different surface functional groups on graphene affect aqueous NaCl solutions.
- To disentangle the independent effects of functional group identity and coverage on interfacial properties.
Main Methods:
- Comprehensive molecular dynamics simulations.
- Studied aqueous NaCl solutions confined between graphene functionalized with -COOH, -OH, ═O, and -CH3 groups.
- Varied surface coverages and electrolyte concentrations.
Main Results:
- Polar, hydrogen-bonding groups (-COOH, -OH) strongly structure the interface and suppress water mobility.
- Weakly polar (═O) and nonpolar (-CH3) groups result in more diffuse and mobile water profiles.
- Surface chemistry determines interfacial structure morphology; coverage scales its intensity, independent of electrolyte concentration.
Conclusions:
- Surface functionalization offers a quantitative framework for designing heterogeneous surfaces.
- Precise modulation of ion and solvent behavior in confined environments is achievable.
- Tailoring surface chemistry is key to advancing electrochemical and nanofluidic devices.
