Material design of high-capacity Li-rich layered-oxide electrodes: Li<sub>2</sub>MnO<sub>3</sub> and beyond

Kim, Soo Jeong; Aykol, Muratahan; Hegde, V.; Lü, Zhi; Kirklin, Scott; Croy, Jason R.; Thackeray, Michael M.; Wolverton, Chris

doi:10.1039/c7ee01782k

Cited by 88 publications

(68 citation statements)

References 77 publications

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“…However, from the perspective of their redox activity, Mn4+ is difficult to be further oxidized, whereas Ru4+ is easily oxidized to Ru5+. Therefore, comparison of other Li-rich metal oxides that integrate Ni and a second TM with no further oxidation beyond 4+ (e.g., Zr4+ or Pd4+) will be valuable as they can form monoclinic Li 2 ZrO 3 ( C 2/ c ) 67 and Li 2 PdO 3 ( C 2/ m ) 68 , to the best of our knowledge, the electrochemistry of which are not well studied yet.…”

Section: Discussionmentioning

confidence: 99%

Elucidating anionic oxygen activity in lithium-rich layered oxides

et al. 2018

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Recent research has explored combining conventional transition-metal redox with anionic lattice oxygen redox as a new and exciting direction to search for high-capacity lithium-ion cathodes. Here, we probe the poorly understood electrochemical activity of anionic oxygen from a material perspective by elucidating the effect of the transition metal on oxygen redox activity. We study two lithium-rich layered oxides, specifically lithium nickel metal oxides where metal is either manganese or ruthenium, which possess a similar structure and discharge characteristics, but exhibit distinctly different charge profiles. By combining X-ray spectroscopy with operando differential electrochemical mass spectrometry, we reveal completely different oxygen redox activity in each material, likely resulting from the different interaction between the lattice oxygen and transition metals. This work provides additional insights into the complex mechanism of oxygen redox and development of advanced high-capacity lithium-ion cathodes.

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Section: Discussionmentioning

confidence: 99%

Elucidating anionic oxygen activity in lithium-rich layered oxides

et al. 2018

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“…Recently, material explorations using computational screening have assisted in the identification of promising candidates using high-throughput material databases based on first principles calculations. [24][25][26][27] Promising materials were identified for coatings at the interface of solid electrolytes, 28,29 cathode materials, [30][31][32][33][34] anode materials, 35,36 solid-state electrolyte, 37 Mg battery electrolytes, 38 photo-catalysts, 39 and fuel cell electrodes. 40 Our earlier works also presented novel and promising anode materials for SIBs using high-throughput screening.…”

Section: Introductionmentioning

confidence: 99%

Computational screening of anode materials for potassium‐ion batteries

Kim

et al. 2019

Int J Energy Res

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Summary Potassium ion batteries (PIBs) are promising alternatives to Li‐ion batteries due to the abundance of potassium. However, the development of PIBs is in its early stages, and only a few anode materials have been reported. Herein, we explored anode materials for PIBs using high‐throughput computational screening. The alloying and conversion reactions of prospective anode materials were investigated using the Materials Project database. Grand potential diagrams were obtained to examine the reaction potential and theoretical capacity of the anode materials. Calculation results indicated that P, As, Si, and Sb anodes exhibited high theoretical capacities. In addition, the screening results revealed that phosphides generally exhibit a lower reaction potential compared with those of sulfides and oxides. A total of 18 binary compounds that exhibited a high theoretical capacity and a low reaction potential (greater than 450 mAh/g and 0.7 V) were identified as promising anode materials for PIBs. In particular, ZnP2, CuP2, SiP, NiP3, CoP3, V3S4, Nb3S5, Bi2O3, and Ga2O3 exhibited high theoretical capacities.

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“…This result could be ascribed to the strong metallic character of Cd relative to that of Ir. As reported in previous research, the high covalence of the 5d TM‐O band would have a tendency to suppress O 2 release 2a,6,10a,13. To obtain further information, a comparison of the reaction energy for O 2 release was performed for the Ir, Ru, and Cd surfaces.…”

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confidence: 99%

Manganese‐Based Na‐Rich Materials Boost Anionic Redox in High‐Performance Layered Cathodes for Sodium‐Ion Batteries

et al. 2019

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of the most attractive inventions because they have dramatically improved our daily lives by enabling portable electronics, the onset of electronic mobility and electrical vehicles. [1] With the development of materials science, anionic redox chemistry, typically O redox, has enabled more energy storage than the traditional electrochemical reactions, in which the energy and power density are solely determined by the cation redox reaction of transition metals. [2] On the other hand, the rapid growth of lithium consumption leads to continuously increasing demand for lithium. Considering the uneven distribution of lithium resources, the inherent drawbacks of lithium supply and demand are difficult to overcome. [3] Therefore, an alternative to lithium must be considered, especially for large-scale energy storage applications in the foreseeable future.The Na-ion battery, which has a reaction pattern comparable with that of the Li-ion battery, is one of the promising alternatives because of its low cost and the abundance of sodium resources. [4] Currently, the study of Na-ion batteries is focused on improving their energy density. Considering the successful study of Lirich materials, one of the possible solutions to improve the capacity of Na-ion batteries is to develop Na-rich materials. It is very important to involve reversible O redox and expand the material series from the material design point of view.Recent research disclosed, the increasing of the Li(Na) content within layered structure materials can effectively influence the local atom coordination around oxygen atoms which could improve O redox upon cycling and lead to a higher capacity. [5] As demonstrated by Tarascon and Ceder et al., increasing the Li(Na) ratio can shift the O 2p nonbonding band gradually up near the Fermi level. This labile nonbonding O offers an extra way for electrons to move away, hence increasing the capacity by triggering an extra redox process. [2e,5c,6] This explanation has been successfully applied to Li 2 MnO 3 Li-rich materials [7] and is widely agreed upon. Benefitting from the established Li 2 MnO 3 Li-rich prototype, Li-rich material development has highly improved during the past decades, achieving additional capacity. [8] For the counterpart Na-ion battery design, although anionic redox was recently realized in the Mn-based To improve the energy and power density of Na-ion batteries, an increasing number of researchers have focused their attention on activation of the anionic redox process. Although several materials have been proposed, few studies have focused on the Na-rich materials compared with Li-rich materials. A key aspect is sufficient utilization of anionic species. Herein, a comprehensive study of Mn-based Na 1.2 Mn 0.4 Ir 0.4 O 2 (NMI) O3-type Na-rich materials is presented, which involves both cationic and anionic contributions during the redox process. The single-cation redox step relies on the Mn 3+ /Mn 4+ , whereas Ir atoms build a strong covalent bond with O and effectively suppress the O 2 release....

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Material design of high-capacity Li-rich layered-oxide electrodes: Li₂MnO₃ and beyond

Abstract: Material design of new Li-rich Li2(MI,MII)O3 layered oxides for high-energy-density lithium-ion batteries via multi-faceted high-throughput density function theory calculations.

Cited by 88 publications

References 77 publications

Elucidating anionic oxygen activity in lithium-rich layered oxides

Elucidating anionic oxygen activity in lithium-rich layered oxides

Computational screening of anode materials for potassium‐ion batteries

Manganese‐Based Na‐Rich Materials Boost Anionic Redox in High‐Performance Layered Cathodes for Sodium‐Ion Batteries

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Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond

Abstract: Material design of new Li-rich Li2(MI,MII)O3 layered oxides for high-energy-density lithium-ion batteries via multi-faceted high-throughput density function theory calculations.

Cited by 88 publications

References 77 publications

Elucidating anionic oxygen activity in lithium-rich layered oxides

Elucidating anionic oxygen activity in lithium-rich layered oxides

Computational screening of anode materials for potassium‐ion batteries

Manganese‐Based Na‐Rich Materials Boost Anionic Redox in High‐Performance Layered Cathodes for Sodium‐Ion Batteries

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Material design of high-capacity Li-rich layered-oxide electrodes: Li₂MnO₃ and beyond