First-principles study on the Li-storage performance of silicon clusters and graphene composite structure

Jiang-Bin, Wu; Yao, Qian; Xiaojie, Guo; Cui, Xianhui; Liu, Miao; Jian-jun, Jiang

doi:10.7498/aps.61.073601

Cited by 2 publications

(1 citation statement)

References 29 publications

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“…Meanwhile, the pyrolyzed carbon layer with a nanothickness of ∼4–6 nm conformally wrapped outside the composite particle (Figure e); the carbon nanotubes obtained by CVD were clearly visible (Figure f). This conductive coating layer effectively insulates the silicon species from direct contact with the electrolyte and thus tailors the interfacial properties. − …”

Section: Resultsmentioning

confidence: 99%

Encasing Prelithiated Silicon Species in the Graphite Scaffold: An Enabling Anode Design for the Highly Reversible, Energy-Dense Cell Model

Bai

Yang²,

Jia

et al. 2020

ACS Appl. Mater. Interfaces

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Si anodes suffer from poor cycling efficiency because of the pulverization induced by volume expansion, lithium trapping in Li–Si alloys, and unfavorable interfacial side reactions with the electrolyte; the comprehensive consideration of the Si anode design is required for their practical deployment. In this article, we develop a cabbage-inspired graphite scaffold to accommodate the volume expansion of silicon particles in interplanar spacing. With further interfacial modification and prelithiation processing, the Si@G/C anode with an areal capacity of 4.4 mA h cm–2 delivers highly reversible cycling at 0.5 C (Coulombic efficiency of 99.9%) and a mitigated volume expansion of 23%. Furthermore, we scale up the synthetic strategy by producing 10 kg of the Si@G/C composite in the pilot line and pair this anode with a LiNi0.8Co0.1Mn0.1O2 cathode in a 1 A h pouch-type cell. The full-cell prototype realizes a robust cyclability over 500 cycles (88% capacity retention) and an energy density of 301.3 W h kg–1 at 0.5 C. Considering the scalable fabrication protocol, holistic electrode formulation design, and harmony integration of key metrics evaluated both in half-cell and full-cell tests, the reversible cycling of the prelithiated silicon species in the graphite scaffold of the composite could enable feasible use of the composite anode in high-energy density lithium batteries.

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Section: Resultsmentioning

confidence: 99%

Encasing Prelithiated Silicon Species in the Graphite Scaffold: An Enabling Anode Design for the Highly Reversible, Energy-Dense Cell Model

Bai

Yang²,

Jia

et al. 2020

ACS Appl. Mater. Interfaces

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First-principles study on the piezoelectric properties of hydrogen modified graphene nanoribbons

Liu¹,

Jie²,

Chen³

et al. 2013

Acta Phys. Sin.

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This paper focuses on the piezoelectric properties of zigzag graphene nanoribbons with hydrogen selective modifications by first-principles calculations. The structures of hydrogen modified graphene nanoribbons are optimized and the calculated hydrogen binding energies indicate that these structures are very stable. Owing to the hydrogen atom selective adsorption, the adjacent carbon atoms have different charge states and breaking inversion symmetries of nonpiezoelectric graphene. So, the positive charge centers and the negative charge centers of the hexatomic carbon ring in these structures separate from each other under uniaxial tensile strain, inducing the macroscopical electric polarization. Furthermore, the gradient of strain induced dipole moment density is related to ribbon width, i.e., the wider the ribbon, the better the piezoelectric property is. Besides, the dipole moment density of hydrogen selective modified graphene nanoribbons without strain could be controlled by changing the edge modification configuration of hydrogen atoms effectually.

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First-principles study on the Li-storage performance of silicon clusters and graphene composite structure

Cited by 2 publications

References 29 publications

Encasing Prelithiated Silicon Species in the Graphite Scaffold: An Enabling Anode Design for the Highly Reversible, Energy-Dense Cell Model

Encasing Prelithiated Silicon Species in the Graphite Scaffold: An Enabling Anode Design for the Highly Reversible, Energy-Dense Cell Model

First-principles study on the piezoelectric properties of hydrogen modified graphene nanoribbons

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