Theoretical simulation of the reduction of graphene oxide by lithium naphthalenide

Based on density functional theory, we investigated the mechanism of graphene oxide reduction by lithium naphthalenide (C10H8Li). C10H8- easily reacts with GO to form a neutral C10H8 and the negatively charged GO, which can attach to Li+ ions to form lithium oxide on a graphene skeleton. The reduction mechanism is similar to the reduction of GO by metallic Li; the C10H8 is used to disperse Li in THF solution. Furthermore, the lithium oxide on GO can react with CO2 to form Li2CO3 and be further reduced by MeOH washing. In the negatively charged GO, the carboxyl at the edge of GO transfers an electron to GO and releases a CO2 molecule by overcoming a barrier of 0.19 eV. CO2 can also be adsorbed by lithium oxide to form Li2CO3 that is tightly attached on graphene skeleton. After GO is partially reduced, the adsorption of CO2 eliminates O in the form of Li2CO3 without any barrier. This mechanism can be helpful for further understanding the nature of GO reduction among various reducing agents and for exploring new and efficient GO reducing agents.