Regulation voltage of LiNiPO_(4) by density functional theory(DFT)calculation to move towards practical application  

作　　者：Bo Zhang Yufang He Aiping Wang Xiang Xiao Jinli Liu Yingqiang Wu Li Wang Hong Xu Jiangang Li Hao Zhang Xiangming He 

机构地区：[1]Institute of Nuclear&New Energy Technology,Tsinghua University,Beijing,China [2]College of Chemical Engineering,Beijing University of Chemical Technology,Beijing,China [3]Beijing Key Laboratory of Advanced Chemical Energy Storage Technologies and Materials,Research Institute of Chemical Defense,Beijing,China

出　　处：《Interdisciplinary Materials》2023年第3期443-458,共16页交叉学科材料（英文）

基　　金：Ministry of Science and Technology of China,Grant/Award Numbers:2019YFA0705703,2019YFE0100200;China Postdoctoral Science Foundation,Grant/Award Numbers:2021M701873,2022M711791,2022M720080;National Natural Science Foundation of China,Grant/Award Numbers:22175106,22279071,52007099,52073161,U21A20170。

摘　　要：LiNiPO_(4)(working at~5.1 V)shows potential advantages in the competition of cathode materials for lithium-ion batteries(LIBs)because of high energy density.However,the high-voltage electrolyte developed can only remain relatively stable in the range of less than 4.8V,so the operating voltage of LiNiPO_(4)needs to be adjusted to smaller to better exploit its high-voltage advantages.To regulate the operating voltage of LiNiPO_(4)while ensuring the relative stability of its electrochemical properties,in this work,all the 3d,4d,and 5d transition metals(TMs)are,respectively,doped into the Ni site of LiNiPO_(4)to screen out the doped models with excellent electrochemical performance.In particular,the changes in lattice structure,electronic properties,formation energy,mechanical properties,anisotropy,and working voltage were used as screening criteria.By considering the above screening criteria,the Cr-and Fe-doped LiNiPO_(4)with open circuit voltage~4.7 and~4.8 V are considered to have leading performance and can be used for applicable high-voltage LIBs.The screening results of this work can provide an overall understanding of the doping of LiNiPO_(4)by TMs and have advanced a theoretical idea for the design of new high-voltage LIBs cathode materials.

关 键 词：computational screening DOPING high voltage LiNiPO_(4) lithium-ion batteries 

分 类 号：TM912[电气工程—电力电子与电力传动]