Influence of Ca adsorption on the heterogeneous nucleation of α-Mg on Al4C3 particles: First-principles calculation and experiment

Yang, Shuqing; Li, Chengbo; Du, Jun; Zhao, Yue

doi:10.1016/j.apsusc.2019.06.140

Cited by 20 publications

(1 citation statement)

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“…In this study, Li, Mn, and O 2 are considered as reactants for the generation of Li 2 O, MnO 2 , and Li 2 MnO 3 under air. For Li 2 MnO 3 , to avoid the formation of a competitive phase, the change in element chemical potential, Δ μ i ( T , P ), is defined as follows: 43,44 2Δ μ Li + Δ μ Mn + 3Δ μ O = Δ H f (Li 2 MnO 3 )2Δ μ Li + Δ μ O ≤ Δ H f (Li 2 O)Δ μ Mn + 2Δ μ O ≤ Δ H f (MnO 2 )…”

Section: Resultsmentioning

confidence: 99%

The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

Yan,

Zhou,

Zhu

et al. 2024

J. Mater. Chem. A

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Section: Resultsmentioning

confidence: 99%

The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

Yan,

Zhou,

Zhu

et al. 2024

J. Mater. Chem. A

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Highly Stable Lithium−Sulfur Batteries Promised by Siloxene: An Effective Cathode Material to Regulate the Adsorption and Conversion of Polysulfides

Wang

Zhou

Huang

et al. 2020

Adv Funct Materials

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Designing an appropriate cathode is still a challenge for lithium–sulfur batteries (LSBs) to overcome the polysulfides shuttling and sluggish redox reactions. Herein, 2D siloxene nanosheets are developed by a rational wet‐chemistry exfoliation approach, from which S@siloxene@graphene (Si/G) hybrids are constructed as cathodes in Li‐S cells. The siloxene possesses corrugated 2D Si backbone with abundant O grafted in Si6 rings and hydroxyl‐functionalized surface, which can effectively intercept polysulfides via synergistic effects of chemical trapping capability and kinetically enhanced polysulfides conversion. Theoretical analysis further reveals that siloxene can significantly elevate the adsorption energies and lower energy barrier for Li+ diffusion. The LSBs assembled with 2D Si/G hybrid cathodes exhibit greatly enhanced rate performance (919, 759, and 646 mAh g−1 at 4 C with sulfur loading of 1, 2.9, and 4.2 mg cm−2, respectively) and superb durability (demonstrated by 1000 cycles with an initial capacity of 951 mAh g−1 and negligible 0.032% decay rate at 1 C with sulfur loading of 4.2 mg cm−2). It is expected that the study presented here may open up a new vision toward developing high‐performance LSBs with siloxene for practical applications.

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Doping and adsorption mechanism of modifying the eutectic Mg2Si phase in magnesium alloys with rare earth elements: A first-principles study

Han

et al. 2020

Applied Surface Science

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Influence of Ca adsorption on the heterogeneous nucleation of α-Mg on Al4C3 particles: First-principles calculation and experiment

Cited by 20 publications

References 45 publications

The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

Highly Stable Lithium−Sulfur Batteries Promised by Siloxene: An Effective Cathode Material to Regulate the Adsorption and Conversion of Polysulfides

Doping and adsorption mechanism of modifying the eutectic Mg2Si phase in magnesium alloys with rare earth elements: A first-principles study

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Influence of Ca adsorption on the heterogeneous nucleation of α-Mg on Al4C3 particles: First-principles calculation and experiment

Cited by 20 publications

References 45 publications

The grain morphology and surface properties of a Li-rich Li2MnO3 cathode material: a first-principles study

The grain morphology and surface properties of a Li-rich Li2MnO3 cathode material: a first-principles study

Highly Stable Lithium−Sulfur Batteries Promised by Siloxene: An Effective Cathode Material to Regulate the Adsorption and Conversion of Polysulfides

Doping and adsorption mechanism of modifying the eutectic Mg2Si phase in magnesium alloys with rare earth elements: A first-principles study

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The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study

The grain morphology and surface properties of a Li-rich Li₂MnO₃ cathode material: a first-principles study