Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Graphene vacancies are crucial defect sites influencing chemical reactivity.
• Understanding defect engineering is key for advanced carbon materials.
• Atomic adsorption on vacancies offers a route to tune graphene properties.

Purpose of the Study:

• To systematically study atomic adsorption on graphene with a single vacancy.
• To investigate the interaction of elements from rows 1-6 of the periodic table with graphene vacancies.
• To correlate adsorption strength with elemental properties and explore implications for material applications.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Utilized PBE, PBE+D2, PBE+D3, and vdW-DF2 functionals.
• Systematic study of adsorption for elements across the periodic table.

Main Results:

• Most elements exhibit strong binding to graphene vacancies.
• Elements from groups 11 and 12, and noble gases show weaker binding, dominated by dispersion forces.
• Adsorption strength correlates with the cohesive energy of the elements.
• Adsorbed metals at vacancies often display enhanced nobility compared to their bulk phases.

Conclusions:

• Graphene vacancies act as effective trapping sites for a wide range of atoms.
• Predictable trends in atomic adsorption can be established based on elemental cohesive energy.
• Defect engineering via atomic adsorption offers a pathway to modify graphene's chemical behavior and create novel materials.