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Vacancy-induced anion and cation redox chemistry in cation-deficient F-doped anatase TiO2
Li, HX; Li, YN; Zhao, XL; Wang, YW; Huang, KX; Qiu, WJ; Wang, JF; Liu, JJ
2020-10-21
Source PublicationJOURNAL OF MATERIALS CHEMISTRY A
ISSN2050-7488
Issue39Pages:20393
SubtypeArticle
AbstractThe incorporation of point defects such as cationic vacancies into electrode materials has been considered as an effective strategy to improve the charge-transfer and ion-diffusion kinetics and allow insertion and migration of multivalent ions. However, they suffer from low specific capacity and electrochemical irreversibility. To elucidate the origin of these issues, we investigated the F-doped and cation-deficient anatase TiO(2)through Mg(2+)insertion for understanding the redox activity of vacancy structure. Our first-principles calculations showed that charge transfer inductively occurs from anion O2-/F(-)to cation Ti(4+)near vacancies, forming oxidized anions F(1-x)-/O((2-y)-)and reduced cations Ti(4-z)+. We further found that cooperative cationic and anionic redox reactions, Ti3.83++ 0.19e(-)-> Ti3.64+, O1.94-+ 0.06e(-)-> O(2-)and F0.93-+ 0.07e(-)-> F-, take place during Mg(2+)insertion. The peculiar anionic redox reaction of oxidized F 2p states is attributed to low-coordination fluorine ions, which was demonstrated by the previous NMR characterization. Our calculations showed that the fluorine redox reaction contributes 26.5% of the total redox capacity. The present results provided chemical clues to use the vacancy structure design to develop efficient cationic and anionic redox materials for improving the energy density and cyclic stability of battery materials.
DOI10.1039/d0ta07578g
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; TOTAL-ENERGY CALCULATIONS ; HYDROXYFLUORINATED ANATASE ; CATHODE MATERIAL ; LITHIUM ; OXIDES ; INTERCALATION ; MONOLAYER ; EXCHANGE ; INSIGHTS
Language英语
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27674
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Li, HX,Li, YN,Zhao, XL,et al. Vacancy-induced anion and cation redox chemistry in cation-deficient F-doped anatase TiO2[J]. JOURNAL OF MATERIALS CHEMISTRY A,2020(39):20393.
APA Li, HX.,Li, YN.,Zhao, XL.,Wang, YW.,Huang, KX.,...&Liu, JJ.(2020).Vacancy-induced anion and cation redox chemistry in cation-deficient F-doped anatase TiO2.JOURNAL OF MATERIALS CHEMISTRY A(39),20393.
MLA Li, HX,et al."Vacancy-induced anion and cation redox chemistry in cation-deficient F-doped anatase TiO2".JOURNAL OF MATERIALS CHEMISTRY A .39(2020):20393.
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