Formaldehyde adsorption effects of chlorine adatoms on lithium-decorated graphene: A DFT study

Among the effective ways to modify graphene and expand its applications is the adoption of a self-assembly method to adsorb active atoms. Here, we report a density functional theory study of the effects on formaldehyde adsorption when lithium-decorated graphene is further decorated with chlorine. The calculation results show that the adsorption of chlorine atoms can significantly reduce charge accumulation on the lithium-decorated side of the graphene surface, improve the cationic environment of the lithium adatoms and promote the adsorption of formaldehyde gas molecules. This method of modifying graphene may be useful in the production of novel graphene-based gas sensors.