Fast kinetics of monoclinic VO<sub>2</sub>(B) bulk upon magnesiation <i>via</i> DFT+U calculations

Gao, Danmei; Dong, Jingren; Xiao, Renchao; Shang, Bo; Yu, Danmei; Chen, Changguo; Yu-ping, Liu; Zheng, Kai; Pan, Fusheng

doi:10.1039/d1cp02859f

Cited by 6 publications

(3 citation statements)

References 44 publications

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“…So far, the DFT + U method was successful in the prediction of the bandgap for different polymorphs of vanadium oxides. Furthermore, the outcomes agreed relatively well with experimental results 83,[115][116][117][118]. Fig.…”

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confidence: 84%

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Insights into first-principles characterization of the monoclinic VO₂(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

et al. 2022

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confidence: 84%

“…Furthermore, the outcomes agreed relatively well with experimental results. 83,115–118 Fig. 2 and 3 describe the band structure and DOS predicted by the PBE + U functional, respectively.…”

Section: Resultsmentioning

confidence: 99%

Insights into first-principles characterization of the monoclinic VO₂(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

et al. 2022

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“…It can be seen that VO 2 is well assigned to the VO 2 (B) phase (JCPDS: 81−2392). 29,30 N1-Precursor can also be basically attributed to the VO 2 (B) phase, which manifests that its main component is VO 2 . Nevertheless, the background noise of N1-Precursor is significant, which may be due to the existence of the oxygencontaining lithium source within N1-Precursor.…”

Section: Battery Assembly and Electrochemicalmentioning

confidence: 99%

LiV₃O₈ and Graphene Oxide Nanocomposite as a Cathode in Lithium-Ion Batteries

Jiang,

Ding,

Huang

et al. 2023

ACS Appl. Nano Mater.

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In this work, a LiV 3 O 8 /GO nanocomposite (N1-LVO/GO) was fabricated through a one-step hydrothermal process followed by postsintering treatment as well as a wet-chemistry method. When utilized as an active cathode for lithium-ion batteries (LIBs), N1-LVO/GO delivers the specific capacities of 366.1 mAh/g in the initial reversible cycle, 230.8 mAh/g in the 50th cycle, and 210.4 mAh/g in the 100th cycle at 100 mA/g between 1.5 and 4 V (vs Li/Li + ). Even under 1200 mA/g, its capacity can be maintained at 148.6 mAh/g. N1-LVO/GO exhibits better Li + storage performance compared to its counterpart without the introduction of GO (N1-LVO) and other LiV 3 O 8 samples (M-LVO obtained by direct solid-phase sintering and N2-LVO prepared by a two-step wet-chemistry method in combination with postsintering). For one thing, the superior Li + storage properties of N1-LVO/GO can be ascribed to its smaller size at the nanoscale deriving from the cracking reaction during postsintering, which offers more active sites for Li + . For another, the introduction of GO by uniform recombination with N1-LVO via CTAB under wetchemistry conditions not only prevents the reunion of the N1-LVO nanomonomer but also serves as strain buffer upon Li + insertion/extraction within N1-LVO. So, it will make full use of the active cathode and simultaneously avail its cyclic stability. This N1-LVO/GO could be adopted as a promising cathode for future LIBs with high performance.

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Continuous modulation of VO2 film’s phase transition threshold and transmittance via n-AZO/n-VO2 heterojunction

Zhao,

Liu,

et al. 2024

Applied Surface Science

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Fast kinetics of monoclinic VO₂(B) bulk upon magnesiation via DFT+U calculations

Abstract: Although magnesium rechargeable battery (MRB) raise considerable attention, the research on MRBs is still in its infancy. One of issues is that magnesium ions is difficult to reversibly (de)-intercalate in...

Cited by 6 publications

References 44 publications

Insights into first-principles characterization of the monoclinic VO₂(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

Insights into first-principles characterization of the monoclinic VO₂(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

LiV₃O₈ and Graphene Oxide Nanocomposite as a Cathode in Lithium-Ion Batteries

Continuous modulation of VO2 film’s phase transition threshold and transmittance via n-AZO/n-VO2 heterojunction

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Fast kinetics of monoclinic VO2(B) bulk upon magnesiation via DFT+U calculations

Abstract: Although magnesium rechargeable battery (MRB) raise considerable attention, the research on MRBs is still in its infancy. One of issues is that magnesium ions is difficult to reversibly (de)-intercalate in...

Cited by 6 publications

References 44 publications

Insights into first-principles characterization of the monoclinic VO2(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

Insights into first-principles characterization of the monoclinic VO2(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

LiV3O8 and Graphene Oxide Nanocomposite as a Cathode in Lithium-Ion Batteries

Continuous modulation of VO2 film’s phase transition threshold and transmittance via n-AZO/n-VO2 heterojunction

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Product

Resources

About

Fast kinetics of monoclinic VO₂(B) bulk upon magnesiation via DFT+U calculations

Insights into first-principles characterization of the monoclinic VO₂(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

Insights into first-principles characterization of the monoclinic VO₂(B) polymorph via DFT + U calculation: electronic, magnetic and optical properties

LiV₃O₈ and Graphene Oxide Nanocomposite as a Cathode in Lithium-Ion Batteries