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dc.contributor.author선양국-
dc.date.accessioned2021-10-28T05:13:27Z-
dc.date.available2021-10-28T05:13:27Z-
dc.date.issued2020-04-
dc.identifier.citationACS APPLIED MATERIALS & INTERFACES, v. 12, no. 14, page. 16376-16386en_US
dc.identifier.issn1944-8244-
dc.identifier.issn1944-8252-
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acsami.9b23367-
dc.identifier.urihttps://repository.hanyang.ac.kr/handle/20.500.11754/165848-
dc.description.abstractLithium-ion batteries (LIBs) are widely used in various electronic devices and have garnered a huge amount of attention. In addition, evaluation of the intrinsic properties of LIB cathode materials is of considerable interest for practical applications. Therefore, through first-principles calculations based on the density functional theory, we investigated the structural, electronic, electrochemical, and kinetic properties of mixed transition metals, that is, Ni-substituted LiMnPO4 (LMP) and LiMnPO4F (LMPF) cathode materials, that is, LiMn0.5Ni0.5PO4 (LMNP) and LiMn0.5Ni0.5PO4F (LMNPF), respectively, which have not been extensively studied. We also evaluated their delithiated phases, that is, Mn0.5Ni0.5PO4 (MNP) and Mn0.5Ni0.5PO4F (MNPF). Our calculations suggest that Ni substitution significantly affected the structural and electrochemical properties. After Li insertion, the MNPF unit-cell volume increased by about 8%, lower than that of pristine MnPO4F. The Li intercalation voltage also increased in LMNP (4.27 V) and LMNPF (5.23 V). In addition, the migration barrier was calculated to be 0.4 eV for LMNPF, lower than that of LMPF. This study may provide insights for developing LMNP and LMNPF cathode materials in LIB applications.en_US
dc.description.sponsorshipThis work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (2018R1A5A1025224). This work was also supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (2017R1A2A1A17069397).en_US
dc.language.isoenen_US
dc.publisherAMER CHEMICAL SOCen_US
dc.subjectolivineen_US
dc.subjecttavoriteen_US
dc.subjectmixed-transition metalen_US
dc.subjectlithium-ion batteryen_US
dc.subjectdensity functional theoryen_US
dc.subjectfirst-principle calculationsen_US
dc.titleDensity Functional Theory Investigation of Mixed Transition Metals in Olivine and Tavorite Cathode Materials for Li-Ion Batteriesen_US
dc.typeArticleen_US
dc.relation.no14-
dc.relation.volume12-
dc.identifier.doi10.1021/acsami.9b23367-
dc.relation.page16376-16386-
dc.relation.journalACS APPLIED MATERIALS & INTERFACES-
dc.contributor.googleauthorAlfaruqi, Muhammad Hilmy-
dc.contributor.googleauthorKim, Seokhun-
dc.contributor.googleauthorPark, Sohyun-
dc.contributor.googleauthorLee, Seulgi-
dc.contributor.googleauthorLee, Jun-
dc.contributor.googleauthorHwang, Jang-Yeon-
dc.contributor.googleauthorSun, Yang-Kook-
dc.contributor.googleauthorKim, Jaekook-
dc.relation.code2020051325-
dc.sector.campusS-
dc.sector.daehakCOLLEGE OF ENGINEERING[S]-
dc.sector.departmentDEPARTMENT OF ENERGY ENGINEERING-
dc.identifier.pidyksun-
dc.identifier.orcidhttps://orcid.org/0000-0002-0117-0170-
Appears in Collections:
COLLEGE OF ENGINEERING[S](공과대학) > ENERGY ENGINEERING(에너지공학과) > Articles
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