Adsorption behaviour of Al atoms on the surface of perfect and defective graphene: a first principle study

Abstract

In this paper, we have conducted a systematic research on the single- and double-sided adsorption models of Al atoms on the surface of graphene. The results show that the adsorption energy of single-sided Al atoms on each active site on perfect graphene is about $-1.0\mathrm{eV}$. When a single C vacancy exists, the adsorption energy of Al atom on the surface of single-vacancy graphene is $-5.42\mathrm{eV}$, and when two C vacancies exist, the adsorption energy of Al atom on the surface of double-vacancy graphene is $-2.76\mathrm{eV}$. Subsequently, the adsorption behaviour of Al atoms on both sides of graphene was systematically studied. The calculation results showed that the adsorption energy of Al atoms on both sides of perfect graphene was twice that of Al atoms on one side of perfect graphene. At the same time, when Al atoms are adsorbed on both sides of graphene with vacancies, the adsorption performance is improved from $-2.25\mathrm{eV}$ to $-4.84\mathrm{eV}$. In conclusion, the existence of vacancies is of great significance for the adsorption performance of Al atoms on the graphene surface. Our research results provide a theoretical basis for the further development of graphene-metal matrix composites.

GRAPHICAL ABSTRACT

Keywords:

• Adsorption behaviour
• electronic structure
• graphene
• defective
• first-principles calculations

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

The data that supports the findings of this study are available within the article.

Additional information

Funding

This work was supported by China Postdoctoral Science Foundation [2019M651281]. This research is supported by the Science Foundation of National Key Laboratory of Science and Technology on Advanced Composites in Special Environments.