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Thermodynamic Preference for Atom Adsorption on versus Intercalation into Multilayer Graphene.
Wei Li1, Li Huang1, Michael C Tringides2,3
1Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China.
The Journal of Physical Chemistry Letters
|November 2, 2020
Summary
Foreign atoms preferentially adsorb or intercalate into graphene based on their size and bonding type. A critical Shannon radius of 0.10 nm determines this thermodynamic preference, guiding material design for graphene applications.
Area of Science:
- Surface science
- Materials science
- Computational chemistry
Background:
- Understanding atom-surface interactions is crucial for designing advanced materials.
- Graphene's unique properties make it a key material for catalysis and electronics.
- Predicting atom behavior on graphene requires detailed theoretical analysis.
Purpose of the Study:
- To investigate the thermodynamic preference of foreign atoms for adsorption versus intercalation on multilayer graphene.
- To establish correlations between atomic properties and their interaction behavior with graphene surfaces.
- To provide insights into the fundamental mechanisms governing atom-graphene interactions.
Main Methods:
- First-principles density functional theory (DFT) calculations.
- Systematic investigation of 38 elements across the periodic table.
- Energy decomposition analysis (EDA) to understand interaction energetics.
Main Results:
- A quasilinear correlation was found between Shannon effective ionic radius and chemical-potential difference for atom adsorption/intercalation.
- A critical Shannon radius of approximately 0.10 nm was identified, distinguishing adsorption from intercalation preference.
- Elements with ionic-like bonding favor intercalation below 0.10 nm, while those with covalent bonding prefer adsorption.
Conclusions:
- The thermodynamic preference of foreign atoms on graphene is predictable based on their ionic radius and bonding characteristics.
- Electronic and elastic strain effects are the primary drivers of the observed adsorption/intercalation preferences.
- These findings offer a predictive framework for selecting atoms for specific applications on graphene surfaces.
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