Theoretical Research On The Adsorption Of Ionic Liquids On The Surface Of Two-dimensional Materials

Ionic liquid is a kind of green chemical solvent.Due to its unique physical and chemical properties,it has attracted the attention of scholars at home and abroad.In particular,ionic liquids with good chemical stability and large electrochemical window have been widely used in energy storage.In this paper,density functional theory was used to study the adsorption process of different ionic liquids on the surface of two-dimensional materials.The adsorption mechanism of ionic liquids on the surface of two-dimensional materials and the mechanism of their interaction were investigated.The research content is divided into the following three parts:First,the molecular weights of 1-ethyl-3-methylimidazolium tetrafluoroborate[Emim][BF₄]and N-methylpyridinium tetrafluoroborate[Mpi][BF₄]and tetramethylammonium tetrafluoroborate[Tma][BF₄]were analyzed by the method of B97D/cc-pVDZ to effect of the three kinds of ionic liquids on the surface of functionalized graphene.Through two aspects to study interaction mechanism of the ionic liquid adsorption on the functionalized graphene surface.Through two aspects to investigate the interaction mechanism of ionic liquids and the surface.On the one hand,the calculated adsorption energy indicates that the type and alignment of the anions and cations in the ionic liquid are the most important factors affecting the adsorption of ionic liquids on the surface of pure and functional graphene.On the other hand,the calculated charge transfer indicates that the type of ionic liquid clearly determines the charge properties of the pure and functionalized graphene surface after adsorption.At the same time,by analyzing the HOMO-LUMO energy gap and density of state?DOSs?of the adsorption system,it is considered that the HOMO-LUMO energy gap of the pure and functionalized graphene surface is weakly reduced due to the adsorption of the ionic liquid.In conclusion,the cation and anion types in ionic liquids,the properties of graphene and functionalized graphene surfaces are important factors affecting the charge transfer direction between the ionic liquids and functionalized graphene.Then,the first-principles GGA/PBE method was used to investigate the adsorption of ionic liquids onto the surface of black phosphorus.At the same time,the effect of ionic liquids on the surface of black phosphorus was analyzed.The effect of black phosphorus and cations was dominated by the adsorption energy and mulliken charge.On the rational use of the ionic liquid effectively stripped and dispersed black phosphorus.Finally,the interaction mechanism of different ionic liquids on the surface adsorption of black phosphorus,arsenene and antimonene were studied in the first principle using GGA/PBE method.The interaction between different types of ionic liquids and black phosphorus,arsenene and antimonene can significantly change the reasons.