Crystal structure predictions of Na C6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm

Yamashita, Tomoki; Momida, Hiroyoshi; Oguchi, Tamio

doi:10.1016/j.electacta.2016.02.056

Cited by 31 publications

(34 citation statements)

References 26 publications

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“…Yamashita et al studied the structures and packing of sodiated Na x C 6 O 6 using the USPEX structure prediction algorithm, and reproduced the calculation voltage in agreement with the experiments . Kim et al studied C 6 R 4 O 2 (R = F, Cl, Br) to increase the redox potential and energy density, and found that the substitution of O with halogen atoms indeed decreased the lowest unoccupied molecular orbital (LUMO) and increased the redox potential.…”

Section: Positive Electrode Materialsmentioning

confidence: 82%

“…The commonly used LDA and GGA functionals neglect the long‐range vdW interactions . For the materials systems commonly studied for NIBs, the long‐range vdW interactions are important to properly describe the structures and energies of layered materials and organic molecular materials . A number of vdW corrections, including semiempirical corrections (e.g., DFT‐D, DFT‐D2, DFT‐D3) and vdW functionals (e.g., vdW‐DF, vdW‐DF2, and vdW‐optPBE), have been developed for the DFT computation scheme.…”

Section: Methodsmentioning

confidence: 99%

“…The vdW‐DF method instead determines the dispersion interactions directly from the electron density: nonlocal, long‐range correlations from vdW interactions were added into the semi‐local correlation functionals. The vdW corrections show significant improvements in reproducing the lattice parameters and the formation energies of layered materials (e.g., graphite and polysilane) and organic molecular materials (e.g., Na x C 6 O 6 and Na x C 6 Cl 4 O 2 ). In addition, the energies of adsorption and intercalation, e.g., in graphite and phosphorene, are also improved by the use of vdW corrections.…”

Section: Methodsmentioning

confidence: 99%

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Computational Studies of Electrode Materials in Sodium‐Ion Batteries

Bai

Yang

Chen

et al. 2018

Advanced Energy Materials

148

124

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Sodium‐ion batteries have attracted extensive interest as a promising solution for large‐scale electrochemical energy storage, owing to their low cost, materials abundance, good reversibility, and decent energy density. For sodium‐ion batteries to achieve comparable performance to current lithium‐ion batteries, significant improvements are still required in cathode, anode, and electrolyte materials. Understanding the functioning and degradation mechanisms of the materials is essential. Computational techniques have been widely applied in tandem with experimental investigations to provide crucial fundamental insights into electrode materials and to facilitate the development of materials for sodium‐ion batteries. Herein, the authors review computational studies on electrode materials in sodium‐ion batteries. The authors summarize the current state‐of‐the‐art computational techniques and their applications in investigating the structure, ordering, diffusion, and phase transformation in cathode and anode materials for sodium‐ion batteries. The unique capability and the obtained knowledge of computational studies as well as the perspectives for sodium‐ion battery materials are discussed in this review.

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Section: Positive Electrode Materialsmentioning

confidence: 82%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Computational Studies of Electrode Materials in Sodium‐Ion Batteries

Bai

Yang

Chen

et al. 2018

Advanced Energy Materials

148

124

View full text Add to dashboard Cite

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“…Meanwhile, the intensity of three reflections located at 26.6°, 29.45°, and 38.9° indexed to Na 2 C 6 O 6 sample are obviously decreased during the following electrochemical process, confirming the presence of desodiation reaction. Significantly, two peaks at 26.6° and 29.45° are shifted to low angle region, which implies that the interlayer spacings are increased during the desodiation, attributing to the removal of sodium ions (Figure S1, Supporting Information) . After discharge process, the corresponding XRD peaks could not return to the initial position, originating from the irreversible structural change.…”

Section: Xps Elemental Composition Of Na2c6o6 Cathode Before and Aftementioning

confidence: 99%

Voltage‐Induced High‐Efficient In Situ Presodiation Strategy for Sodium Ion Capacitors

et al. 2020

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Sodium‐ion capacitors (SICs) have triggered considerable attention due to potential high energy densities under high power densities. The presodiation process of anodes is very important for the construction of high‐performance SICs; however, in the current presodiation method, metallic sodium is utilized as the presodiation agent through the assembling/disassembling of half‐cells, which is very complicated and dangerous, greatly hindering the development of SICs. Herein, a novel voltage‐induced high‐efficient in situ presodiation approach is successfully realized by introducing organic sodium salts as the sodium sources into the cathode. Moreover, the irreversible electrochemical characteristic of organic sodium salts triggered by high voltage could provide sufficient sodium sources for presodiation without any negative effects for further operation of SICs. Significantly, the diversified anodes like carbon and TiO2 are successfully presodiated and the corresponding SICs manifest excellent electrochemical performances. This rational strategy is anticipated to shed light on a potential avenue for greatly simplifying the assembly process of the SICs, which may largely accelerate the commercialization process of SICs.

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“…Silicene, germanene and stanene, the 2D form of these element, owing to their large surface area, high mechanical flexibility and higher electron mobility can be also therefore considered as interesting candidates to use in secondary batteries [20]. Nonetheless, because of experimental complexities, theoretical studies can be considered as an alternative to evaluate the application prospect [25][26][27][28][29]. This study consequently aims to probe the applicability of silicene, germanene and stanene for Li or Na ions storage using DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation

Mortazavi

Dianat

Cuniberti

et al. 2016

Electrochimica Acta

259

181

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Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single Na or Li adatom on the considered membranes. Then we gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our Bader charge analysis confirmed complete charge transfer between Li or Na ions with the studied 2D sheets. We then utilized nudged elastic band method to analyze and compare the energy barriers for Li or Na ions diffusions along the surface and through the films thicknesses. Our investigation findings can be useful for the potential application of silicene, germanene and stanene for Na or Li ion batteries.

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Crystal structure predictions of Na C6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm

Cited by 31 publications

References 26 publications

Computational Studies of Electrode Materials in Sodium‐Ion Batteries

Computational Studies of Electrode Materials in Sodium‐Ion Batteries

Voltage‐Induced High‐Efficient In Situ Presodiation Strategy for Sodium Ion Capacitors

Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation

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