First-Principles Study of Sodium Intercalation in Crystalline Na
                x
               Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries

Arrieta, Unai; Katcho, Nebil A.; Arcelus, Oier; Carrasco, Javier

doi:10.1038/s41598-017-05629-x

Cited by 39 publications

(45 citation statements)

References 69 publications

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“…On the other hand, the relatively slow degassing process even at an elevated temperature is attributed to the high kinetic energy barrier for migration of Na atoms in the channel from one cage to the adjacent one. Based on our nudged elastic band calculations, the barrier is estimated to be ∼1 eV, which is in a good agreement to the literature [42]. In addition, when comparing the size of the channel windows and Na atom, the transport behavior of the guest atoms is dominated by a single-file diffusion, of which the degassing rate is limited by diffusive motion of the atoms at the ends of the line.…”

Section: Resultssupporting

confidence: 87%

Enhanced Thermoelectric Properties in a New Silicon Crystal Si₂₄ with Intrinsic Nanoscale Porous Structure

et al. 2018

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Thermoelectric device is a promising next-generation energy solution owing to its capability to transform waste heat into useful electric energy, which can be realized in materials with high electric conductivities and low thermal conductivities. A recently synthesized silicon allotrope of Si features highly anisotropic crystal structure with nanometer-sized regular pores. Here, based on first-principles study without any empirical parameter we show that the slightly doped Si can provide an order-of-magnitude enhanced thermoelectric figure of merit at room temperature, compared with the cubic diamond phase of silicon. We ascribe the enhancement to the intrinsic nanostructure formed by the nanopore array, which effectively hinders heat conduction while electric conductivity is maintained. This can be a viable option to enhance the thermoelectric figure of merit without further forming an extrinsic nanostructure. In addition, we propose a practical strategy to further diminish the thermal conductivity without affecting electric conductivity by confining rattling guest atoms in the pores.

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Section: Resultssupporting

confidence: 87%

Enhanced Thermoelectric Properties in a New Silicon Crystal Si₂₄ with Intrinsic Nanoscale Porous Structure

et al. 2018

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“…This analysis does not consider the many possible orderings of Li within Li x Si 136 , which would require a cluster expansion analysis to simulate the 0 K voltage profile. [37,38] Rather, we seek to understand the energetic differences between Li occupation of the Si 20 and Si 28 cages. In Figure 5d,e, the indices next to each point identify the number of Li in the Si 20 cage center or in the "Off Hex" position within the Si 28 cages (corresponding to the first and second numbers, respectively, in the indices).…”

Section: Dft Calculations To Determine LI Positions In Si 136mentioning

confidence: 99%

Structural Origin of Reversible Li Insertion in Guest‐Free, Type‐II Silicon Clathrates

Dopilka

Weller

Ovchinnikov

et al. 2021

Adv Energy and Sustain Res

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Tetrel (Tt ¼ Si, Ge, Sn) clathrates are host-guest materials comprising cage frameworks of Tt elements that encapsulate alkali metal and alkaline earth metal guest atoms. Well known as promising candidates for thermoelectric materials, [1] clathrates also have interesting properties for optoelectronics [2][3][4] and superconducting [5][6][7] applications. Due to the large interest in Tt elements as high-capacity Li-ion battery anodes, the electrochemical properties of Tt clathrates have also been investigated in recent years, revealing properties distinct from those of diamond cubic structured analogues. [8][9][10][11][12][13][14][15][16][17][18] For instance, the reaction of Li with the type-I clathrate Ba 8 Al 16 Si 30 is dominated by surface rather than bulk reactions, [15] whereas the Ba 8 Al y Ge 46-y (0 < y < 16) clathrate undergoes bulk phase transitions to form amorphous Li-Ba-Ge phases with local structures similar to those in Li-Ge crystalline phases. [10,16] For the type-II clathrate Na 24 Si 136 , the lithiation profile is similar to that for diamond cubic Si, [12] whereas Na 1.6 Si 136 displays one more similar to that of amorphous Si. [8] Due to the wide range of possible clathrate structures and compositions, [1] we are interested in establishing a better understanding of the structure-property relationships of clathrates within the context of Li-ion battery applications.Clathrates crystallize in a variety of structural types where different face-sharing polyhedra are built from tetrahedral bonding

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“…However, they did not consider its potential use for LIBs and Li + /Na + conductivity properties. 21 In this work we performed a systematic investigation of Si 24 properties for use as an anode material for LIBs and SIBs with rst-principles theoretical insight.…”

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confidence: 99%

A first-principles study on Si₂₄ as an anode material for rechargeable batteries

Kim

2018

RSC Adv.

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Due to its intriguing geometry, possessing an open-channel structure, Si 24 demonstrates potential for storing and/or transporting Li/Na ions in rechargeable batteries. In this work, first-principles calculations were employed to investigate the phase stability and Li/Na storage and transport properties of the Si 24 anode to evaluate its electrochemical performance for batteries. The intercalation of Li and Na into the Si 24 structure could deliver a capacity of 159 mA h g À1 (Li 4 Si 24 and Na 4 Si 24 ), and the average intercalation potentials were 0.17 V (vs. Li) and 0.34 V (vs. Na). Moreover, the volume change of Si 24 upon intercalation proved very small (0.09% for Li, 2.81% for Na), indicating its "zero-strain" properties with stable cycling performance. Li + and Na + can diffuse along the channels inside the Si 24 structure with barrier energies of 0.14 and 0.80 eV respectively, and the ionic conductivity of Li 2.66 Si 24 was calculated to be as high as 1.03 Â 10 À1 S cm À1 at 300 K. Our calculations indicate that the fast Li-ionic conductivity properties make the Si 24 structure a novel anode material for both lithium and sodium ion batteries.

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First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries

Cited by 39 publications

References 69 publications

Enhanced Thermoelectric Properties in a New Silicon Crystal Si₂₄ with Intrinsic Nanoscale Porous Structure

Enhanced Thermoelectric Properties in a New Silicon Crystal Si₂₄ with Intrinsic Nanoscale Porous Structure

Structural Origin of Reversible Li Insertion in Guest‐Free, Type‐II Silicon Clathrates

A first-principles study on Si₂₄ as an anode material for rechargeable batteries

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First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries

Cited by 39 publications

References 69 publications

Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure

Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure

Structural Origin of Reversible Li Insertion in Guest‐Free, Type‐II Silicon Clathrates

A first-principles study on Si24 as an anode material for rechargeable batteries

Contact Info

Product

Resources

About

Enhanced Thermoelectric Properties in a New Silicon Crystal Si₂₄ with Intrinsic Nanoscale Porous Structure

Enhanced Thermoelectric Properties in a New Silicon Crystal Si₂₄ with Intrinsic Nanoscale Porous Structure

A first-principles study on Si₂₄ as an anode material for rechargeable batteries