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 

作者机构：Institute of Nuclear&New Energy TechnologyTsinghua UniversityBeijingChina College of Chemical EngineeringBeijing University of Chemical TechnologyBeijingChina Beijing Key Laboratory of Advanced Chemical Energy Storage Technologies and MaterialsResearch Institute of Chemical DefenseBeijingChina 

出 版 物：《Interdisciplinary Materials》 (交叉学科材料（英文）)

年 卷 期：2023年第2卷第3期

页      面：443-458页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 070203[理学-原子与分子物理] 0817[工学-化学工程与技术] 0806[工学-冶金工程] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0714[理学-统计学（可授理学、经济学学位）] 0701[理学-数学] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 081202[工学-计算机软件与理论] 

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 

主　　题：computational screening doping high voltage LiNiPO_(4) lithium-ion batteries 

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 ***,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 *** 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 *** particular,the changes in lattice structure,electronic properties,formation energy,mechanical properties,anisotropy,and working voltage were used as screening *** 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 *** 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.