Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries:A DFT study

Nowadays,lithium-ion batteries(LIBs)play a crucial role in modern society in the aspect of portable electronic devices and large-scale smart grids.However,the current performance of lithium-ion batteries has been unable to meet the growing expectations of society and scientific community.Herein,we have synthetically investigated availability of 2D Ni-TABQ monolayer as anode based on DFT for LIBs applications.Our findings have demonstrated that 2D Ni-TABQ monolayer is a semiconductor with a small band gap of 0.2 eV,which suggest that the electronic property of 2D Ni-TABQ monolayer would take place an evident shift from semiconductor property to metallic property after Li adsorption.Furthermore,we checked the stability of 2D Ni-TABQ monolayer and investigated the viability of exfoliation from bulk multilayer Ni-TABQ to form 2D Ni-TABQ monolayer in the light of exfoliation energy and binding energy.We continuously studied electrochemical properties of 2D Ni-TABQ monolayer with respect of theoretical specific capacity,Li-ion diffusion barriers and open-circuit voltage.During the charging process,2D Ni-TABQ monolayer can achieve a high specific capacity of 722 m Ah/g with an open-circuit voltage range from 1.12 V to 0.22 V.These aforementioned results make the 2D Ni-TABQ monolayer a promising anode for LIBs.