Combined Theoretical Approach for Identifying Battery Materials: Al<sup>3+</sup> Mobility in Oxides

Nestler, Tina; Meutzner, Falk; Kabanov, Artem A.; Zschornak, Matthias; Leisegang, Tilmann; Meyer, Dirk C.

doi:10.1021/acs.chemmater.8b03631

Cited by 40 publications

(39 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This chapter is based on the articles (Meutzner et al, 2018a; Schmid et al, 2018; Nestler et al, 2019b), and envisions an all-solid-state battery with a metallic negative electrode. For the conceptual development of resource-, environmental-, and cost-optimized novel electrochemical energy storage, an evaluation system has been worked out that ranges from the potential material for the storage concept to its application.…”

Section: Concept Assessmentmentioning

confidence: 99%

“…Blue polyhedra denote AlO 6 /AlO 4 /MgO 4 octa- or tetrahedra. The calculations were performed according to Nestler et al (2019b) using the program softBV (Adams and Rao, 2011).…”

Section: Aluminum-ion Batterymentioning

confidence: 99%

“…Thus, the discovery of inorganic materials with high aluminum-ion mobility is a necessary innovation leap forward in the field of rechargeable aluminum- and high-valent-ion batteries. By analyzing the necessities for good ionic transport and applying this knowledge to large crystallographic databases by means of high-throughput crystal-chemical analyses applying an established combined approach of different theoretical methods (see Meutzner et al, 2015, 2017, 2018a; Meyer et al, 2018; Nestler et al, 2019b; Figure 9), we address the identification of promising materials' candidates for a future all-solid-state aluminum-ion battery technology (Figure 10).…”

Section: Aluminum-ion Batterymentioning

confidence: 99%

“…Simulation methods with different accuracy levels and thus computational effort, are performed in succession. Right: Al 3+ pathways investigated by DFT-NEB analysis in the 1 × 1 × 3 AlVO 3 supercell (Nestler et al, 2019b). All pathways are connected via a nearest-neighbor, unoccupied aluminum site.…”

Section: Aluminum-ion Batterymentioning

confidence: 99%

See 3 more Smart Citations

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

et al. 2019

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Concept Assessmentmentioning

confidence: 99%

“…Blue polyhedra denote AlO 6 /AlO 4 /MgO 4 octa- or tetrahedra. The calculations were performed according to Nestler et al (2019b) using the program softBV (Adams and Rao, 2011).…”

Section: Aluminum-ion Batterymentioning

confidence: 99%

Section: Aluminum-ion Batterymentioning

confidence: 99%

Section: Aluminum-ion Batterymentioning

confidence: 99%

See 2 more Smart Citations

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

et al. 2019

Self Cite

View full text Add to dashboard Cite

show abstract

“…According to Refs. [35], [36] and personal correspondence with Adams, the migration barrier'se nergy values generated by the programme should show, in principle, good agreement with DFTcalculations. In some cases,t he BVSE barriers may be underestimated.…”

Section: Screening Of Possible Candidates For Al 3 + + Solid Electrolmentioning

confidence: 75%

Sulfur‐ and Selenium‐Containing Compounds Potentially Exhibiting Al Ion Conductivity

Meutzner

Zschornak

Kabanov

et al. 2019

Chemistry A European J

Self Cite

View full text Add to dashboard Cite

We have created a set of crystalline model structures exhibiting straight lines of Al3+ connected to chalcogenides (O2−, S2−, and Se2−) connected to metal cations of varying valence (Sr2+, Y3+, Zr4+, Nb5+, and Mo6+). They were relaxed with density functional theory computations and analysed by Bader partitioning. As Al3+ ions are supposed to strongly interact with their atomic environment, we studied the electron density topology induced by higher‐valent cations in the extended chemical neighbourhood of Al. In fact, we found a general decrease of ionic charges and an increasing displacement of the chalcogenides towards higher‐valent ions for the heavier chalcogens. Therefore, we comprehensively screened S‐ and Se‐containing compounds for candidates theoretically exhibiting low migration barriers for Al3+ ions by using Voronoi–Dirichlet partitioning and bond valence site energy calculations. The basis for this search is the Inorganic Crystal Structure Database. Indeed, we could extract six promising candidates with low Al3+ migration barriers. which are even lower than the barriers for any other element inside of these materials. This will encourage efforts towards preparing suitable Al3+ conductors.

show abstract

Polymeric Memristor Based Artificial Synapses with Ultra‐Wide Operating Temperature

Qian

et al. 2023

Advanced Materials

View full text Add to dashboard Cite

Neuromorphic electronics, being inspired by how the brain works, hold great promise to the successful implementation of smart artificial systems. Among several neuromorphic hardware issues, a robust device functionality under extreme temperature is of particular importance for practical applications. Given that the organic memristors for artificial synapse applications are demonstrated under room temperature, achieving a robust device performance at extremely low or high temperature is still utterly challenging. In this work, the temperature issue is addressed by tuning the functionality of the solution‐based organic polymeric memristor. The optimized memristor demonstrates a reliable performance under both the cryogenic and high‐temperature environments. The unencapsulated organic polymeric memristor shows a robust memristive response under test temperature ranging from 77 to 573 K. Utilizing X‐ray photoelectron spectroscopy (XPS) and time‐of‐flight secondary‐ion mass spectrometry (ToF‐SIMS) depth profiling, the device working mechanism is unveiled by comparing the compositional profiles of the fresh and written organic polymeric memristors. A reversible ion migration induced by an applied voltage contributes to the characteristic switching behavior of the memristor. Herein, both the robust memristive response achieved at extreme temperatures and the verified device working mechanism will remarkably accelerate the development of memristors in neuromorphic systems.

show abstract

Combined Theoretical Approach for Identifying Battery Materials: Al³⁺ Mobility in Oxides

Cited by 40 publications

References 67 publications

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

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

Sulfur‐ and Selenium‐Containing Compounds Potentially Exhibiting Al Ion Conductivity

Polymeric Memristor Based Artificial Synapses with Ultra‐Wide Operating Temperature

Contact Info

Product

Resources

About

Combined Theoretical Approach for Identifying Battery Materials: Al3+ Mobility in Oxides

Cited by 40 publications

References 67 publications

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

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

Sulfur‐ and Selenium‐Containing Compounds Potentially Exhibiting Al Ion Conductivity

Polymeric Memristor Based Artificial Synapses with Ultra‐Wide Operating Temperature

Contact Info

Product

Resources

About

Combined Theoretical Approach for Identifying Battery Materials: Al³⁺ Mobility in Oxides