摘要
Ti3C2Tx nanosheet,the first synthesized MXene with high capacity performance and charge/discharge rate,has attracted increasingly attention in renewable energy storage applications.By performing systematic density functional theory calculations,the theoretical capacity of the intrinsic structure of single-and multi-layered Ti3C2T2(T=F or O)corresponding to M(M=Li and Na)atoms are investigated.Theoretical volumetric capacity and gravimetric capacity are obtained,which are related to the stacking degree.The optimal ratios of capacity to structure are determined under different stacking degrees for understanding the influence of surface functional groups on energy storage performance.Its performance can be tuned by performing surface modification and increasing the interlayer distance.In addition,the reason for theoretical capacity differences of M atoms is analyzed,which is attributed to difference in interaction between the M-ions and substrate and the difference in electrostatic exclusion between adsorbed M-ions.These results provide an insight into the understanding of the method of efficiently increasing the energy storage performance,which will be useful for designing and using high performance electrode materials.
Ti3C2Tx nanosheet,the first synthesized MXene with high capacity performance and charge/discharge rate,has attracted increasingly attention in renewable energy storage applications.By performing systematic density functional theory calculations,the theoretical capacity of the intrinsic structure of single-and multi-layered Ti3C2T2（T=F or O）corresponding to M（M=Li and Na）atoms are investigated.Theoretical volumetric capacity and gravimetric capacity are obtained,which are related to the stacking degree.The optimal ratios of capacity to structure are determined under different stacking degrees for understanding the influence of surface functional groups on energy storage performance.Its performance can be tuned by performing surface modification and increasing the interlayer distance.In addition,the reason for theoretical capacity differences of M atoms is analyzed,which is attributed to difference in interaction between the M-ions and substrate and the difference in electrostatic exclusion between adsorbed M-ions.These results provide an insight into the understanding of the method of efficiently increasing the energy storage performance,which will be useful for designing and using high performance electrode materials.
作者
白丽娜
孔令莹
温静
马宁
高红
张喜田
Li-Na Bai;Ling-Ying Kong;Jing Wen;Ning Ma;Hong Gao;Xi-Tian Zhang(Key Laboratory for Photonic and Electronic Bandgap Materials,Ministry of Education,School of Physics and Electronic Engineering,Harbin Normal University,Harbin 150025,China;School of Computer Science and Information Engineering,Harbin Normal University,Harbin 150025,China;Department of Physics,Harbin Institute of Technology,Harbin 150001,China)
基金
Project supported by the National Natural Science Foundation of China(Grant Nos.51772069 and 51772070)
