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Updated: Jun 25, 2025

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities

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Tuning the work function of graphite nanoparticles via edge termination.

Michael P Mercer^1,2,3, Arihant Bhandari^3,4, Chao Peng⁵

¹Department of Chemistry, Lancaster University, Bailrigg, Lancaster, LA1 4YB, UK. m.mercer1@lancaster.ac.uk.

Physical Chemistry Chemical Physics : PCCP

|May 28, 2024

Summary

Surface termination of graphite nanoparticles significantly alters their work function, enabling control over electrochemical applications like lithium-ion batteries and supercapacitors. This finding is crucial for designing advanced energy materials.

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Area of Science:

Materials Science
Surface Chemistry
Computational Chemistry

Background:

Graphite nanoparticles are vital for energy storage and catalysis.
Tuning nanoparticle work function is key for optimizing electrochemical performance.

Purpose of the Study:

To investigate how surface termination affects the work function of graphite nanoparticles.
To understand the relationship between nanoparticle size, surface termination, and electrochemical potential.

Main Methods:

Large-scale density functional theory (DFT) calculations were employed.
Simulations were performed in both vacuum and electrolyte conditions.
Analysis focused on edge and basal plane potential distributions.

Main Results:

Surface termination (e.g., hydrogen, oxygen) significantly modifies the work function.
Edge termination impacts potential across the entire nanoparticle, including the basal plane.
Nanoparticle size influences the basal plane area and work function.

Conclusions:

Surface termination offers a method to tune the electrochemical properties of graphite nanoparticles.
Insights are applicable to controlling lithiation in batteries and performance in supercapacitors.
Controlled synthesis conditions (oxidizing/reducing) can leverage these findings for tailored nanomaterials.