Article(id=1319726174075465938, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319726164160139662, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20240856, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1735574400000, receivedDateStr=2024-12-31, revisedDate=1738598400000, revisedDateStr=2025-02-04, acceptedDate=null, acceptedDateStr=null, onlineDate=1792576839225, onlineDateStr=2026-10-21, pubDate=1752940800000, pubDateStr=2025-07-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792576839225, onlineIssueDateStr=2026-10-21, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792576839225, creator=13701087609, updateTime=1792576839225, updator=13701087609, issue=Issue{id=1319726164160139662, tenantId=1146029695717560320, journalId=1263187385517883426, year='2025', volume='53', issue='7', pageStart='1777', pageEnd='2078', issueExtLink='null', onlineDate='null', pubDate='1752940800000', pubDateStr='2025-07-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1792576836862, creator='13701087609', updateTime=1792577335628, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1319728256174117458, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319726164160139662, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1319728256174117459, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1319726164160139662, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=1865, endPage=1872, ext={EN=ArticleExt(id=1319726174306152659, articleId=1319726174075465938, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Lithium Ion Synergistic Migration Effect of Layered and Spinel Cathode Materials, columnId=1322569937034527403, journalTitle=Journal of the Chinese Ceramic Society, columnName=Special Issue on Computation and Design of Electrochemical Energy Storage Materials—Research Article, runingTitle=null, highlight=null, articleAbstract=
Introduction Lithium-ion batteries (LIBs) are widely used in electric vehicles and electronic devices due to their high energy density and long cycle life. The migration rate of lithium ions in cathode materials significantly affects the rate performance of LIBs. Previous studies showed that there were certain differences in the migration energy of lithium ions in LiCoO2 materials at different concentrations of lithium vacancies, which could be due to the different interlayer distances caused by different concentrations of lithium vacancies. The construction of individual lithium vacancies in different supercells can lead to different concentrations of lithium vacancies, which in turn affects the parameters of the unit cell. In addition, the synergistic migration effect between lithium ions also lead to a decrease in the energy barrier for lithium-ion migration. This paper was to use first-principles calculations to investigate the effects of lithium vacancy concentration and synergistic migration on the lithium-ion migration energy in layered materials (i.e., LiCoO2, LiNiO2) and spinel material (i.e., LiMn2O4).
Method First principles calculations in this work were conducted using the DS-PAW package, which is based on the density functional theory (DFT) framework and the projector augmented wave (PAW) approach. The basis set is in the form of plane waves, and the cutoff energy is set to be 500 eV. The Monkhorst-Pack scheme was used to integrate the Brillouin zone. The calculations for the models of the Li1-xCoO2 and Li1-xNiO2 in supercells of 2×2×1, 3×3×1, and 4×4×1 were performed using the k-point meshes of 5×5×2, 3×3×2, and 2×2×2, respectively. The calculations for the models of the LixMn2O4 and LixTi2O4 in supercells of 1×1×1, 2×2×1, and 3×3×1 were performed using the k-point meshes of 3×3×3, 2×2×3, and 1×1×3, respectively. The exchange-correlation interactions were treated with Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) formalism. The strong correlation effects of the 3d electrons were considered by using the GGA+U method, with effective U value (Ueff) of 4.91, 5.00, and 3.50 eV for Co, Ni, and Mn, respectively. All atomic positions and cell parameters were relaxed using the conjugate gradient method until the maximum force on each atom was less than 0.03 eV/Å. The energy convergence criterion for the self-consistent field (SCF) loop was set to 10-5 eV. The activation barriers for Li-ion migration were determined through the climbing image nudged elastic band (CI-NEB) method, and the convergence criterion for the forces on the transition state images was set to 0.1 eV/Å.
Results and discussion The results show that in LiCoO2 material, the lithium-ion migration energy for the 2×2×1 supercell is significantly smaller than that of other supercells by using the CI-NEB method to calculate the lithium-ion migration energy barrier. This is because the 2×2×1 supercell of LiCoO2 has a higher concentration of lithium vacancies, which can increase the interlayer distance and decrease in the lithium-ion migration energy. In addition, there are still some differences in the energy for lithium ion migration when different supercells of LiCoO2 have the same interlayer distance. The synergistic migration effect of lithium ions can lead to a decrease in the energy for lithium ion migration when there are more lithium ion migration pathways in the LiCoO2 supercell when LiCoO2 is expanded to the same size. Also, the same pattern in LiNiO2 material occurs.
The results show that the higher the concentration of lithium vacancies in spinel materials is, the smaller the energy for lithium ion migration will be, after applying the same treatment to spinel materials LiMn2O4 and LiTi2O4. Unlike layered materials, however, the synergistic migration effect of lithium ions in spinel materials does not have a significant impact on the energy for lithium ion migration. This is because the interaction between transition metals and lithium ions has a certain hindering effect on lithium ion migration when lithium ions migrate in spinel materials.
Conclusions The calculation results indicated that in layered materials like LiCoO2 and LiNiO2, the lower the concentration of lithium vacancies was, the smaller the interlayer distance would be, thus increasing the activation barrier for lithium-ion migration. The migration energy barriers for lithium ions within the 3×3×1 and 4×4×1 supercells of LiCoO2 were similar, indicating that the energy barriers derived from these supercells could be considered as a representative of the migration energy barriers in the stoichiometric ratio of LiCoO2. The synergistic migration effect of lithium ions in layered materials reduced migration energy, while the synergistic migration effect of lithium ions in spinel materials was not significant.
, authors=Jingwen DAI, Fanghua NING, Yiming GUO, Dongsen WU, Zhuo SUN, Xiaoyu LIU, Jin YI, authorsList=Jingwen DAI, Fanghua NING, Yiming GUO, Dongsen WU, Zhuo SUN, Xiaoyu LIU, Jin YI, authorCompany=null, correspAuthors=Fanghua NING, Jin YI, authorNote=
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对于锂离子电池正极材料中锂离子迁移问题，第一性原理计算得到的锂离子迁移能垒存在差异，且相应的机制尚未完全明确。为此，计算了不同超胞尺寸的层状LiCoO2和LiNiO2中锂离子的迁移能垒，发现在较小超胞尺寸下计算得到的迁移能垒相对较低。通过施加应力，发现即使在层间距保持一致的情况下，不同超胞尺寸下的锂离子迁移能垒依然表现出显著差异，这表明协同迁移效应能够降低锂离子迁移能垒。在尖晶石型正极材料中，也发现锂离子协同迁移效应对锂离子迁移的促进作用，但由于与锂离子近邻的过渡金属离子对协同迁移效应的屏蔽作用，协同迁移效应对迁移能垒的改变明显小于层状材料。锂离子的协同迁移效应研究为深入理解正极材料中锂离子迁移机制提供了理论依据。
, authors=戴静雯, 宁芳华, 郭一铭, 吴东森, 孙卓, 刘小瑜, 易金, authorsList=戴静雯, 宁芳华, 郭一铭, 吴东森, 孙卓, 刘小瑜, 易金, authorCompany=null, correspAuthors=宁芳华, 易金, authorNote=
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宁芳华（1991—），女，博士，讲师；
易金（1984—），男，博士，研究员。
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DAI Jingwen (2001-), female, Master candidate. E-mail: djingwennn@shu.edu.cn
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DAI Jingwen (2001-), female, Master candidate. E-mail: djingwennn@shu.edu.cn
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戴静雯（2001—），女，硕士研究生。
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戴静雯（2001—），女，硕士研究生。
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