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...

Full description

Bibliographic Details
Main Authors: Bo Zhang, Yufang He, Aiping Wang, Xiang Xiao, Jinli Liu, Yingqiang Wu, Li Wang, Hong Xu, Jiangang Li, Hao Zhang, Xiangming He
Format: Article
Language:English
Published: Wiley 2023-05-01
Series:Interdisciplinary Materials
Subjects:
Online Access:https://doi.org/10.1002/idm2.12088
_version_ 1797816651107794944
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.
first_indexed 2024-03-13T08:40:52Z
format Article
id doaj.art-33c6e554089b4d46abd790ff1e7e542e
institution Directory Open Access Journal
issn 2767-441X
language English
last_indexed 2024-03-13T08:40:52Z
publishDate 2023-05-01
publisher Wiley
record_format Article
series Interdisciplinary Materials
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
work_keys_str_mv AT bozhang regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT yufanghe regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT aipingwang regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT xiangxiao regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT jinliliu regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT yingqiangwu regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT liwang regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT hongxu regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT jiangangli regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT haozhang regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication
AT xiangminghe regulationvoltageoflinipo4bydensityfunctionaltheorydftcalculationtomovetowardspracticalapplication