Reactions of Graphene Nano-Flakes in Materials Chemistry and Astrophysics

Abstract

The elucidation of the mechanism of the chemical evolution of the universe is one of the most important themes in astrophysics. Polycyclic aromatic hydrocarbons (PAHs) provide a two-dimensional reaction field in a three-dimensional interstellar space. Additionally, PAHs play an important role as a model of graphene nanoflake (GNF) in materials chemistry. In the present review, we introduce our recent theoretical studies on the reactions of PAH and GNF with several molecules (or radicals). Furthermore, a hydrogen storage mechanism for alkali-doped GNFs and the molecular design of a reversible hydrogen storage device based on GNF will be introduced. Elucidating these reactions is important in understanding the chemical evolution of the universe and gives deeper insight into materials chemistry.

Keywords

• chemical evolution
• graphene
• reaction dynamics
• ab initio MD
• polycyclic aromatic hydrocarbon
• PAH