First-principle calculations of the effects of intrinsic defects in bilayer graphene as a positive electrode material for aluminum-ion batteries

Zamri, Faizatul Azwa; Bakar, Muhamad Husaini Abu

doi:10.1016/j.mtcomm.2020.101641

Cited by 6 publications

(5 citation statements)

References 59 publications

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Section: Materials Advances Reviewmentioning

confidence: 99%

“…In addition, the high bonding strength is associated with the reduction of battery voltage. 168,173,174 When the binding energy is low, it is difficult for the metal to intercalate or adsorb, which is not conducive to the increase of the metal ion concentration. Although the bonding strength affects the migration, it is also deeply influenced by the metal migration barrier around the metal adsorption or insertion site.…”

Section: Recent Advances In Carbon Defect Engineering For Mibsmentioning

confidence: 99%

“…Zamri et al 173 investigated the role of different intrinsic defects in AlIBs. The binding energies after intercalation of AlCl 4 − of bilayer graphene with pure, monovacancy (MV), divacancy (DV) and Stone–Wales (SW) defects are −1.78, −1.74, −1.83 and −2.30 eV, respectively.…”

Section: Recent Advances In Carbon Defect Engineering For Mibsmentioning

confidence: 99%

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confidence: 99%

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Defect engineering in carbon materials for electrochemical energy storage and catalytic conversion

et al. 2023

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Section: Materials Advances Reviewmentioning

confidence: 99%

Section: Recent Advances In Carbon Defect Engineering For Mibsmentioning

confidence: 99%

Section: Recent Advances In Carbon Defect Engineering For Mibsmentioning

confidence: 99%

mentioning

confidence: 99%

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Defect engineering in carbon materials for electrochemical energy storage and catalytic conversion

et al. 2023

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“…The excellent performance of the AIB cell of Lin et al [6,7] has attached considerable theoretical interest. Several first-principles studies have been performed to elucidate the intercalation behavior of the AlCl 4 molecule inside the graphite host, [8][9][10][11][12][13][14][15][16][17][18] which is considered to be responsible for the high rate capability and discharge voltages of this AIB cell. In a previous work, [13] we performed density-functional theory (DFT) calculations of the AlCl 4 graphite intercalation compounds (GICs) to determine the structural and energetic properties of the AlCl 4 GICs, as well as the voltage of the Algraphite cell.…”

Section: Introductionmentioning

confidence: 99%

Peculiar diffusion behavior of AlCl₄ intercalated in graphite from nanosecond-long molecular dynamics simulations*

Wang

Zheng

et al. 2021

Chinese Phys. B

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The diffusion property of the intercalated species in the graphite materials is at the heart of the rate performance of graphite-based metal-ion secondary battery. Here we study the diffusion process of a AlCl 4 molecule within graphite -a key component of a recently reported aluminum ion battery with excellent performance -via molecular dynamics (MD) simulations. Both ab-initio MD (AIMD) and semiempirical tight-binding MD simulations show that the diffusion process of the intercalated AlCl 4 molecule becomes rather inhomogeneous, when the simulation time exceeds approximately 100 picoseconds. Specifically, during its migration in between graphene layers, the intercalated AlCl 4 molecule may become stagnant occasionally, and then recovers its normal (fast) diffusion behavior after halting for a while. When this phenomenon occurs, the linear relationship of the mean squared displacement (MSD) versus the duration time is not fulfilled. We interpret this peculiar behavior as a manifestation of inadequate sampling of rare event (the stagnation of the molecule), which does not yet appear in short-time MD simulations. We further check the influence of strains present in graphite intercalated compounds (GIC) on the diffusion properties of AlCl 4 , and find that their presence in general slows down the diffusion of the intercalated molecule, and is detrimental to the rate performance of the GIC-based battery.

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Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene

Lin

Liu

et al. 2021

J Mol Model

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First-principle calculations of the effects of intrinsic defects in bilayer graphene as a positive electrode material for aluminum-ion batteries

Cited by 6 publications

References 59 publications

Defect engineering in carbon materials for electrochemical energy storage and catalytic conversion

Defect engineering in carbon materials for electrochemical energy storage and catalytic conversion

Peculiar diffusion behavior of AlCl₄ intercalated in graphite from nanosecond-long molecular dynamics simulations*

Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene

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First-principle calculations of the effects of intrinsic defects in bilayer graphene as a positive electrode material for aluminum-ion batteries

Cited by 6 publications

References 59 publications

Defect engineering in carbon materials for electrochemical energy storage and catalytic conversion

Defect engineering in carbon materials for electrochemical energy storage and catalytic conversion

Peculiar diffusion behavior of AlCl4 intercalated in graphite from nanosecond-long molecular dynamics simulations*

Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene

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Peculiar diffusion behavior of AlCl₄ intercalated in graphite from nanosecond-long molecular dynamics simulations*