Numerical Simulation On Graphene/TiO₂ Composite As Anode Material For Lithium Iron Battery

With the development of science and technology,the development and research of new energy is becoming more and more intense.At present,the theoretical capacity of the anode material of the lithium ion battery is low and the cycle stability is poor,and it is easy to cause the short circuit of the battery to explode in the case of high magnification and overcharge.Therefore,it is very important to develop and design high performance anode materials for lithium ion batteries.In this paper,we study the properties of graphene and rutile TiO₂ composite as anode materials for lithium ion batteries by density functional theory as below:The cause of ignition of lithium ion battery was analyzed through the fault tree analysis,and the prevention measures were put forward.Through the use of MS software,the complex calculation model of graphene and rutile TiO₂?110?and?100?surface is constructed.On the basis of the above work,the geometric and electronic structures of the two kinds of composites are calculated,and the density of states of the TiO₂ block and the two composite systems are drawn.It can be seen that the graphene and rutile TiO₂ composite show metal properties,and the conductivity and electronnon-locality are improved compared with TiO₂.The combination of graphene and rutile TiO₂?100?surface is more stable.The adsorption and migration properties of a single lithium atom in G-TiO₂ surface were studied.The adsorption structrures,density of state and average embedding voltage of lithium intercalation of single lithium atom in two kinds of composite systems were calculated.It is concluded that the adsorption of lithium atom in oxygen gap is relatively stable,and the average lithium insertion voltage is higher.Compared with graphite,the composite material is more secure as the anode material of lithium ion battery.The density of state result show that the electrical conductivity ability enhanced.The adsorption properties of several lithium atoms in G-TiO₂ were studied.The system energy and average lithium intercalation voltage of two kinds of composite systems were calculated and compared.The calculation results show that the average insertion voltage of lithium ion is stable and stepped under the condition of single lithium and multi-lithium.This effectively improves the safety performance and electrochemical performance.These properties indicate that graphene/TiO₂ composites as anode materials for lithium ion batteries have a good application prospect.