Theoretical Study Of Design And Potential Application Of New Two-Dimensional Nanoelectrode Materials

The representative of two-dimensional?2D?nanomaterials?graphene?,which was first prepared in 2004,has aroused a wave of research in many fields,such as nanoelectronics and nanomaterials.On the one hand,these novel 2D nanomaterials have unique intrinsic configurations and excellent electronic properties,such as electrical,optical and mechanical properties.On the other hand,with the rapid development of electronic products and electric vehicles,this has higher requirements for battery energy storage performance.There are many adsorption sites?specific surface area?of 2D nanostructures,which is undoubtedly the best choice to increase the energy storage capacity.In this paper,based on the full investigation of two-dimensional nanomaterials as electrodes,several excellent 2D nanoelectrode materials have been researched by using first-principle calculations:The InP₃ monolayer is used as anode material for LIBs/NIBs.The alkali metal-InP₃ systems are good conductivity.The diffusion barrier of Na ion on InP₃ is low to 0.06 eV indicating that it has super fast charge/discharge capacity.The structure of InP₃ can maintain its good geometric structure at maximum storage capacity(258.1 mA h g^-1).This makes it have great potential in the field of reversible anode materials.We also predict 2D SnP₃ as anode material for NIBs.From the phonon spectrum,binding energy and kinetics,we can see that the 2D SnP₃ monolayer is stable.It is found that 2D SnP₃ has low diffusion barrier and high storage capacity as anode material.In particular,the rapid diffusion ability of monolayer SnP₃ decreases in few-layer SnP₃ systems.2D monolayer,bilayer arsenene and graphene/arsenene heterojunction were studied as anode materials for MIBs.Monolayer?bilayer?arsenene as anode material has lower diffusion barrier and higher theoretical capacity.The heterostructure can not only improve the binding strength of mg,but also reduce the diffusion barrier.In particular,the low energy barrier?0.08 eV?of Mg diffusion indicates its potential for rapid migration.