High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches

Eremin, Roman A.; Kabanova, Natalia A.; Morkhova, Yelizaveta A.; Golov, Andrey A.; Блатов, В. А.

doi:10.1016/j.ssi.2018.10.009

Cited by 46 publications

(35 citation statements)

References 55 publications

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“…By analyzing the thus identified voids' sizes and connectivities, applying a prior data mining, ion conduction pathways can be uncovered in crystalline materials (Blatov et al, 2006). These calculations are very fast and can be easily applied to crystallographic databases (Anurova et al, 2008; Meutzner et al, 2017; Eremin et al, 2018). This way, a subset of interesting materials can be preselected and the results refined by other modeling routine like bond-valence site-energies (BVSE) before actually utilizing DFT-based calculations.…”

Section: Aluminum-ion Batterymentioning

confidence: 99%

The Aluminum-Ion Battery: A Sustainable and Seminal Concept?

et al. 2019

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The expansion of renewable energy and the growing number of electric vehicles and mobile devices are demanding improved and low-cost electrochemical energy storage. In order to meet the future needs for energy storage, novel material systems with high energy densities, readily available raw materials, and safety are required. Currently, lithium and lead mainly dominate the battery market, but apart from cobalt and phosphorous, lithium may show substantial supply challenges prospectively, as well. Therefore, the search for new chemistries will become increasingly important in the future, to diversify battery technologies. But which materials seem promising? Using a selection algorithm for the evaluation of suitable materials, the concept of a rechargeable, high-valent all-solid-state aluminum-ion battery appears promising, in which metallic aluminum is used as the negative electrode. On the one hand, this offers the advantage of a volumetric capacity four times higher (theoretically) compared to lithium analog. On the other hand, aluminum is the most abundant metal in the earth's crust. There is a mature industry and recycling infrastructure, making aluminum very cost efficient. This would make the aluminum-ion battery an important contribution to the energy transition process, which has already started globally. So far, it has not been possible to exploit this technological potential, as suitable positive electrodes and electrolyte materials are still lacking. The discovery of inorganic materials with high aluminum-ion mobility—usable as solid electrolytes or intercalation electrodes—is an innovative and required leap forward in the field of rechargeable high-valent ion batteries. In this review article, the constraints for a sustainable and seminal battery chemistry are described, and we present an assessment of the chemical elements in terms of negative electrodes, comprehensively motivate utilizing aluminum, categorize the aluminum battery field, critically review the existing positive electrodes and solid electrolytes, present a promising path for the accelerated development of novel materials and address problems of scientific communication in this field.

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Section: Aluminum-ion Batterymentioning

confidence: 99%

The Aluminum-Ion Battery: A Sustainable and Seminal Concept?

et al. 2019

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“…Moreover, Eremin et al studied the potential of ionic conductors in databases of crystal structures and predicted their conductivity using the geometrical‐topological approach by combining this approach with the DFT modeling. [ 91 ] They discovered that K 5 As 3 O 10 , K 4 V 2 O 7 , K 2 Zn 3 O 4 , K 2 Sb 4 O 11 , K 3 NbAs 2 O 9 , K 3 NbP 2 O 9 , and K 6 CuSi 2 O 8 were potential K + conductors. In particular, K 2 Al 2 Sb 2 O 7 and K 4 V 2 O 7 were the most promising 2D and 3D ionic conductors, respectively.…”

Section: All‐solid‐state Potassium Ion Batteriesmentioning

confidence: 99%

Advanced Post‐Potassium‐Ion Batteries as Emerging Potassium‐Based Alternatives for Energy Storage

Yao

Zhu

2020

Adv Funct Materials

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Potassium-based batteries are considered attractive alternatives for lithium ion batteries, particularly for large-scale energy storage, owing to their economic value and abundance. There have been significant achievements in the extensive investigations of potassium-ion batteries (PIBs). However, post-potassium-ion batteries (post-PIBs), including potassium-sulfur (K-S), potassium-selenium (K-Se), all-solid-state potassium-ion batteries (ASSPIBs), and aqueous potassium-ion batteries (APIBs) along with their respective advantages such as higher energy density, better safety, lower costs, and higher power density, are still in the initial stages of research and require further attention. Therefore, this review summarizes the recent progress, current challenges, and advancements in post-PIBs such as K-S/ Se batteries and ASSPIBs. Additionally, the challenges and solutions of using K metal in such systems are discussed. Thereafter, smart designs for electrodes and electrolytes, along with rational constructions for obtaining desirable APIBs are evaluated. Finally, the development trends, challenges, and prospects are estimated for advanced post-PIBs. This review provides instructive guidelines for research and development of promising potassiumbased systems, in particular, further application of post-PIBs.

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“…The method implemented in a step-by-step manner used within the current research was recently proposed and tested for solid state electrolytes. 25,26 The relaxation (cell shape/ volume and atom positions) of the available crystal structures was performed using the projector-augmented wave approach with the Perdew-Burke-Ernzerhof (PBE) 27 exchange-correlation functional as implemented in Vienna Ab Initio Simulation Package (VASP). 28 The recommended pseudopotentials were used for each chemical element.…”

Section: Dft Modelingmentioning

confidence: 99%