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Oxygen Defect and Cl<SUP>-</SUP>-Doped Modulated TiNb<sub>2</sub>O<sub>7</sub> Compound with High Rate Performance in Lithium-Ion Batteries

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dc.contributor.authorCui, P.
dc.contributor.authorZhang, P.
dc.contributor.authorChen, X.
dc.contributor.authorChen, X.
dc.contributor.authorWan, T.
dc.contributor.authorZhou, Y.
dc.contributor.authorSu, M.
dc.contributor.authorLiu, Y.
dc.contributor.authorXu, H.
dc.contributor.authorChu, D.
dc.date.issued2023
dc.descriptionData source: Supporting information, https://doi.org/10.1021/acsami.3c08524
dc.description.abstractTiNb<sub>2</sub>O<sub>7</sub> has attracted extensive attention from lithium-ion battery researchers due to its superior specific capacity and safety. However, its poor ion conductivity and electron conductivity hinder its further development. To improve the ion/electron transport of TiNb<sub>2</sub>O<sub>7</sub>, we report that chlorine doping and oxygen vacancy engineering regulate the energy band and crystal structure simultaneously through a simple solid-phase method. NH<sub>4</sub>Cl was used to realize Cl<sup>-</sup> doping and oxygen vacancy production. A Rietveld refinement demonstrates an effective substitution of Cl in the O sites of Nb-O octahedra, with an enlarged crystal plane spacing. The oxygen vacancies provide more active sites for lithium intercalation. The diffusion coefficient of Li<sup>+</sup> is inceased from 2.39 × 10<sup>-14</sup> to 1.50 × 10<sup>-13</sup> cm<sup>2</sup> s<sup>-1</sup>, which reveals the positive influence of Cl<sup>-</sup> doping and oxygen vacancies on the promoted Li<sup>+</sup> transport behavior. Charge compensation is introduced by the doping of Cl<sup>-</sup> and the generation of oxygen vacancies, leading to the formation of Ti<sup>3+</sup> and Nb<sup>4+</sup> and the adjustment of the electronic structure. DFT calculations reveal that TiNb<sub>2</sub>O<sub>7</sub> with Cl<sup>-</sup> doping and an O vacancy shows a metallic property with a finite value at the Fermi level, which is conducive to electron transfer in the electrode material. Benefiting from these advantages, the modified TiNb<sub>2</sub>O<sub>7</sub> presents superior rate performance with a commendable capacity of 172.82 mAh g<sup>-1</sup> at 50 C. This work provides guidance to design high-performance anode materials for high-rate lithium-ion batteries.
dc.identifier.citationACS applied materials & interfaces, 2023; 15(37):43745-43755
dc.identifier.doi10.1021/acsami.3c08524
dc.identifier.issn1944-8244
dc.identifier.issn1944-8252
dc.identifier.orcidXu, H. [0000-0002-9126-1593]
dc.identifier.urihttps://hdl.handle.net/11541.2/35964
dc.language.isoen
dc.publisherAMER CHEMICAL SOC
dc.relation.fundingNational Natural Science Foundation of China 52004103
dc.relation.fundingNational Natural Science Foundation of China 51974137
dc.relation.fundingNatural Science Foundation of Jiangsu Province BK20220534
dc.relation.fundingAustralian Government
dc.relation.fundingGovernment of Western Australia
dc.rightsCopyright 2023 American Chemical Society Access Condition Notes: Accepted manuscript available after 1 October 2024
dc.source.urihttps://doi.org/10.1021/acsami.3c08524
dc.subjectchlorine doping
dc.subjecthigh rate capability
dc.subjectoxygen vacancies
dc.subjecttitanium niobium oxide
dc.titleOxygen Defect and Cl<SUP>-</SUP>-Doped Modulated TiNb<sub>2</sub>O<sub>7</sub> Compound with High Rate Performance in Lithium-Ion Batteries
dc.typeJournal article
pubs.publication-statusPublished
ror.fileinfo12276489060001831 13276489050001831 Open Access Postprint
ror.mmsid9916800131201831

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