Energetics of compounds related to Mg2Si as an anode material for lithium-ion batteries using first principle calculations

Imai, Yoji; Watanabe, Akio

doi:10.1016/j.jallcom.2011.04.124

Cited by 12 publications

(9 citation statements)

References 15 publications

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“…230 However, very thin 30 nm films of Mg 2 Si have been shown to cycle at 2240 mAh/g for more than 100 cycles with no capacity fade. 232 Recently, somewhat improved cycling of bulk Mg 2 Si particles has been achieved by carbon coating.…”

Section: Alloys Of the Active Elementsmentioning

confidence: 99%

Alloy Negative Electrodes for Li-Ion Batteries

2014

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Section: Alloys Of the Active Elementsmentioning

confidence: 99%

Alloy Negative Electrodes for Li-Ion Batteries

2014

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“…As shown, the lithium insertion occurred below 0.2 V, at approximately 0.17 V. Interestingly, there are three lithium extraction peaks at 0.19, 0.26 and 0.60 V in the DCPs, which indicates that the removal of Li ions is a multiple reaction process. As previously reported [7][8][9][10][11], there are two reaction mechanisms for Li insertion into and extraction from Mg 2 Si. Kim et al [7] demonstrated that lithium is first inserted into the octahedral interstices of Mg 2 Si, and then the Mg 2 Si structure is destroyed to form binary Li-Si and Li-Mg alloys, which is a one-step reaction process.…”

Section: Methodsmentioning

confidence: 54%

“…In recent years, magnesium silicide (Mg 2 Si), a promising anodic material, has attracted significant attention due to its favorable voltage profile, high specific capacity, natural abundance, low cost, and environmental compatibility [7][8][9][10][11]. Unfortunately, it is difficult to prepare pure Mg 2 Si using conventional melting techniques due to the large discrepancy in the melting points of Mg and Si (differing by∼ 760°C), the lack of solubility, and the low boiling temperature (1090°C) and high reactivity of Mg [12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Synthesis temperature dependence of the structural and electrochemical properties of Mg2Si anodic materials prepared via a hydrogen-driven chemical reaction

Liu

et al. 2015

Ionics

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To obtain the optimal hydrogen-driven chemical reaction process for the preparation of Mg 2 Si as an anodic material of Li-ion batteries, the effects of the dehydrogenation temperatures on the structure and electrochemical properties are systematically investigated. The results indicate that Mg 2 Si prepared by isothermal dehydrogenation at 310 and 330°C exhibit better cycling stability than the samples prepared at 290 and 350°C due to the joint effects of the product purity and the particle size, especially for the 330°C-prepared sample. In particular, the initial discharge capacity of the Mg 2 Si prepared at 330°C is 1010 mAh/g with a coulombic efficiency of 92 %. After 50 cycles, the discharge capacity is approximately 416 mAh/g and the corresponding capacity retention is calculated to be approximately 41 %.

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“…The calculation method is similar to that used in previous studies of alkalineearth metal silicides [7][8][9]; calculations were performed using CASTEP (Cambridge Serial Total Energy Package) developed by Payne et al [10]. This is a first-principles pseudopotential method based on density-functional theory (DFT) that describes the electron-electron interaction with a pseudopotential description of the electron-core interaction and a plane-wave expansion of the wavefunctions.…”

Section: Calculation Methodsmentioning

confidence: 99%