Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application
Abstract LiNiPO4 (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 4.8 V, so the operating...
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Wiley
2023-05-01
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Series: | Interdisciplinary Materials |
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Online Access: | https://doi.org/10.1002/idm2.12088 |
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author | Bo Zhang Yufang He Aiping Wang Xiang Xiao Jinli Liu Yingqiang Wu Li Wang Hong Xu Jiangang Li Hao Zhang Xiangming He |
author_facet | Bo Zhang Yufang He Aiping Wang Xiang Xiao Jinli Liu Yingqiang Wu Li Wang Hong Xu Jiangang Li Hao Zhang Xiangming He |
author_sort | Bo Zhang |
collection | DOAJ |
description | Abstract LiNiPO4 (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 4.8 V, so the operating voltage of LiNiPO4 needs to be adjusted to smaller to better exploit its high‐voltage advantages. To regulate the operating voltage of LiNiPO4 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 LiNiPO4 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 LiNiPO4 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 LiNiPO4 by TMs and have advanced a theoretical idea for the design of new high‐voltage LIBs cathode materials. |
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institution | Directory Open Access Journal |
issn | 2767-441X |
language | English |
last_indexed | 2024-03-13T08:40:52Z |
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spelling | doaj.art-33c6e554089b4d46abd790ff1e7e542e2023-05-30T10:26:18ZengWileyInterdisciplinary Materials2767-441X2023-05-012344345810.1002/idm2.12088Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical applicationBo Zhang0Yufang He1Aiping Wang2Xiang Xiao3Jinli Liu4Yingqiang Wu5Li Wang6Hong Xu7Jiangang Li8Hao Zhang9Xiangming He10Institute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaCollege of Chemical Engineering Beijing University of Chemical Technology Beijing ChinaBeijing Key Laboratory of Advanced Chemical Energy Storage Technologies and Materials Research Institute of Chemical Defense Beijing ChinaInstitute of Nuclear & New Energy Technology Tsinghua University Beijing ChinaAbstract LiNiPO4 (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 4.8 V, so the operating voltage of LiNiPO4 needs to be adjusted to smaller to better exploit its high‐voltage advantages. To regulate the operating voltage of LiNiPO4 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 LiNiPO4 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 LiNiPO4 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 LiNiPO4 by TMs and have advanced a theoretical idea for the design of new high‐voltage LIBs cathode materials.https://doi.org/10.1002/idm2.12088computational screeningdopinghigh voltageLiNiPO4lithium‐ion batteries |
spellingShingle | Bo Zhang Yufang He Aiping Wang Xiang Xiao Jinli Liu Yingqiang Wu Li Wang Hong Xu Jiangang Li Hao Zhang Xiangming He Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application Interdisciplinary Materials computational screening doping high voltage LiNiPO4 lithium‐ion batteries |
title | Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application |
title_full | Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application |
title_fullStr | Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application |
title_full_unstemmed | Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application |
title_short | Regulation voltage of LiNiPO4 by density functional theory (DFT) calculation to move towards practical application |
title_sort | regulation voltage of linipo4 by density functional theory dft calculation to move towards practical application |
topic | computational screening doping high voltage LiNiPO4 lithium‐ion batteries |
url | https://doi.org/10.1002/idm2.12088 |
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