As electrodes,two-dimensio nal materials show special advantages including the infinite planar lengths,broad electrochemical window,large surface-volume ratio,and much exposed active sites.In theory,the two-dimensiona...As electrodes,two-dimensio nal materials show special advantages including the infinite planar lengths,broad electrochemical window,large surface-volume ratio,and much exposed active sites.In theory,the two-dimensional materials consist of the elements with high electronegativity may absorb more Na atoms,resulting in a high battery storage capacity.Based on the above idea,we selected the two dimensional metallic PS2 with 1 T-Type structure as an anode material,and explored its potential applications as an electrode material for Na-ion battery through first-principle calculations.As we expected,when two dimensional PS2 is used as an anode in Na-ion battery,it can adsorb maximum three layers of sodium atoms on both sides of the monolayer,resulting in a maximum theoretical capacity of 1692 mAh/g.Furthermore,it also possesses a rather small sodium diffusion barrier of 0.17 eV,a low average open-circuit voltage of 0.18 V,and a relatively small lattice changes within 13% during the intercalation of Na.These results suggested that the two dimensional PS2 is a potentially excellent Na-ion battery anode.Our idea of designing two-dimensional anode materials with high storage capacity may provide some references for designing the next generation anode materials of metal-ion batteries.展开更多
基金supported by the Henan Joint Funds of the National Natural Science Foundation of China(Nos.U1904179 and U1404608,21603109,U1404216)the National Natural Science Foundation of China(Nos.21603109,51501093)the Key Science Fund of Educational Department of Henan Province of China(No.20B140010)。
文摘As electrodes,two-dimensio nal materials show special advantages including the infinite planar lengths,broad electrochemical window,large surface-volume ratio,and much exposed active sites.In theory,the two-dimensional materials consist of the elements with high electronegativity may absorb more Na atoms,resulting in a high battery storage capacity.Based on the above idea,we selected the two dimensional metallic PS2 with 1 T-Type structure as an anode material,and explored its potential applications as an electrode material for Na-ion battery through first-principle calculations.As we expected,when two dimensional PS2 is used as an anode in Na-ion battery,it can adsorb maximum three layers of sodium atoms on both sides of the monolayer,resulting in a maximum theoretical capacity of 1692 mAh/g.Furthermore,it also possesses a rather small sodium diffusion barrier of 0.17 eV,a low average open-circuit voltage of 0.18 V,and a relatively small lattice changes within 13% during the intercalation of Na.These results suggested that the two dimensional PS2 is a potentially excellent Na-ion battery anode.Our idea of designing two-dimensional anode materials with high storage capacity may provide some references for designing the next generation anode materials of metal-ion batteries.
