首页|Re-delocalization of localized d-electrons in VO2(R)-VS4 hetero-structure enables high performance of rechargeable Mg-ion batteries

Re-delocalization of localized d-electrons in VO2(R)-VS4 hetero-structure enables high performance of rechargeable Mg-ion batteries

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Rechargeable Mg-ion batteries(MIBs)have attracted much more attentions by virtue of the high capacity from the two electrons chemistry.However,the reversible Mg2+diffusion in cathode materials is restricted by the strong interactions between the high-polarized bivalent Mg2+ions and anionic lattice.Herein,we design and propose a hetero-structural VO2(R)-VS4 cathode,in which the re-delocalized d-electrons can effective-ly shield the polarity of Mg2+ions.Theoretically,the electrons should spontaneously transfer from VS4 to VO2(R)through the interfaces of het-ero-structure due to the lower work function value of VS4.Furthermore,the internal electrons transfer lead to the electronic injection into VO2(R)from VS4 and the partially broken V-V dimers,indicating the presence of lone pair electrons and charge re-delocalization.Benefiting from the shield effect of re-delocalized electrons,and the weakened attraction between cations and O/S anions enables more S2--S22-redox groups to participate the electrochemical reactions and compensate the double charge of Mg2+ions.Accordingly,VO2(R)-VS4 hetero-structure exhibits a high specific capacity of 554 mA·h·g-1 at 50 mA·g-1.It is believed that the charge re-delocalization of cathode extremely boost the Mg2+ions migration for the high-capacity of MIBs.

Mg-ion batteriesCathodeCharge delocalizationElectronic structureHetero-structure

Lijiao Zhou、Chao Shen、Xueyang Hou、Zhao Fang、Ting Jin、Keyu Xie

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School of Materials Science and Engineering,Northwestern Polytechnical University,Xi,an 710072,China

School of Metallurgical Engineering,Xi'an University of Architecture and Technology.Xi'an 710055,China

National Natural Science Foundation of ChinaKey R&D Program of ShanxiNational Natural Science Foundation of ShanxiFundamental Research Funds for the Central UniversitiesResearch Fund of the State Key Laboratory of Solidification Processing(NPU),China

520340112019ZDLGY04-052019JLZ-01G2020KY051292020-BJ-03

2024

10.1016/j.jma.2022.09.023

镁合金学报(英文)

镁合金学报(英文)

EI
ISSN：2213-9567
年,卷(期)：2024.12(5)