Formation of clathrates

Rogl, P.

doi:10.1109/ict.2005.1519981

Cited by 9 publications

(5 citation statements)

References 54 publications

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“…There are two small cages that can host two guest atoms at the Wyckoff 2a sites and there are six large cages that can host six atoms at the Wyckoff 6d sites without a significant effect on the unit cell volume. Type I alloyed carbon clathrates can be described by the formula: AxMyC46-y [1,3,4], where A and M represent the guest and substitution atoms and x and y represent the number of guest and substitution atoms, respectively. Representative C framework and Li guest atoms at Wyckoff 2a and 6d sites are shown in Figure 1(b).…”

Section: Carbon Clathratesmentioning

confidence: 99%

“…Furthermore, various types of Type I and Type II silicon-based clathrates have also been synthesized with and without framework substitution. Substitution of the framework Si atoms with alloying elements such as Al, Cu, Ni, Ag, and among others, Zn have been reported [4]. The framework substituted compounds are actually more stable and exhibit improved electronic, thermoelectrical, and superconductive properties compared to the stoichiometric counterparts.…”

Section: Introductionmentioning

confidence: 99%

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Hybrid Carbon-based Clathrates for Energy Storage

Chan¹

2018

Preprint

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Hybrid carbon-silicon, carbon-nitrogen, and carbon-boron clathrates are new classes of Type I carbon-based clathrates that have been identified by first-principles computational methods by substituting atoms on the carbon clathrate framework with Si, N, and/or B atoms. The hybrid framework is further stabilized by embedding appropriate guest atoms within the cavities of the cage structure. Series of hybrid carbon-silicon, carbon-boron, carbon-nitrogen, and carbon-silicon-nitrogen clathrates have been shown to exhibit small positive values of the energy of formation, indicating that they may be metastable compounds and amenable to fabrication. In this overview article, the energy of formation, elastic properties, and electronic properties of selected hybrid carbon-based clathrates are summarized. Theoretical calculations that explore the potential applications of hybrid carbon-based clathrates as energy storage materials, electronic materials, or hard materials are presented. The computational results identify compositions of hybrid carbon-silicon and carbon-nitrogen clathrates that may be considered candidate materials for use as either electrode materials for Li-ion batteries or as hydrogen storage materials. Prior processing routes for fabricating selected hybrid carbon-based clathrates are highlighted and difficulties encountered are discussed.

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Section: Carbon Clathratesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Hybrid Carbon-based Clathrates for Energy Storage

Chan¹

2018

Preprint

View full text Add to dashboard Cite

show abstract

“…Furthermore, various types of Type I and Type II silicon-based clathrates have also been synthesized with and without framework substitution. Substitution of the framework Si atoms with alloying elements such as Al, Cu, Ni, Ag, and among others Zn, have been reported [4]. The framework-substituted compounds are actually more stable and exhibit improved electronic, thermoelectric, and superconductive properties compared to the stoichiometric counterparts.…”

Section: Introductionmentioning

confidence: 98%

“…There are two small cages that can host two guest atoms at the Wyckoff 2a sites and there are six large cages that can host six atoms at the Wyckoff 6d sites without a significant effect on the unit cell volume. Type I alloyed carbon clathrates can be described by the formula: AxMyC46-y [1,3,4], where A and M represent the guest and substitution atoms and x and y represent the number of guest and substitution atoms, respectively. A representative C framework and the Li guest atoms at Wyckoff 2a and 6d sites are shown in Figure 1b.…”

Section: Carbon Clathratesmentioning

confidence: 99%

Hybrid Carbon-Based Clathrates for Energy Storage

Chan

2018

View full text Add to dashboard Cite

Hybrid carbon-silicon, carbon-nitrogen, and carbon-boron clathrates are new classes of Type I carbon-based clathrates that have been identified by first-principles computational methods by substituting atoms on the carbon clathrate framework with Si, N, and/or B atoms. The hybrid framework is further stabilized by embedding appropriate guest atoms within the cavities of the cage structure. Series of hybrid carbon-silicon, carbon-boron, carbon-nitrogen, and carbon-silicon-nitrogen clathrates have been shown to exhibit small positive values for the energy of formation, indicating that they may be metastable compounds and amenable to fabrication. In this overview article, the energy of formation, elastic properties, and electronic properties of selected hybrid carbon-based clathrates are summarized. Theoretical calculations that explore the potential applications of hybrid carbon-based clathrates as energy storage materials, electronic materials, or hard materials are presented. The computational results identify compositions of hybrid carbon-silicon and carbon-nitrogen clathrates that may be considered as candidate materials for use as either electrode materials for Li-ion batteries or as hydrogen storage materials. Prior processing routes for fabricating selected hybrid carbon-based clathrates are highlighted and the difficulties encountered are discussed.

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“…Recently, intermetallic clathrates containing tetrels have been extensively explored, driven by their potential applications as thermoelectrics . So far, there are about 110 intermetallic clathrate examples in the literature; ∼80% exhibit structural motifs of type I, ∼10% of type II, and the remaining exhibit types III, VIII, and IX (or better, c P 124 clathrate for the last).…”

Section: Introductionmentioning

confidence: 99%