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Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and eliminate the need for cobalt or nickel. A deeper…

Materials Science · Physics 2023-08-08 Zinab Jadidi , Tina Chen , Luis Barroso-Luque , Gerbrand Ceder

Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…

Replacing lithium ions with sodium ions as the charge carriers in rechargeable batteries can induce noticeable differences in the electrochemical storage mechanisms of electrode materials. Many material parameters, such as particle size,…

The conversion of solar energy into chemical energy, stored in the form of hydrogen, bears enormous potential as a sustainable fuel for powering emerging technologies. Photoactive oxynitrides are promising materials for splitting water into…

We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiation process. In particular, our analysis of the Compton…

We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…

Materials Science · Physics 2018-04-19 Daniel C. Hannah , Gopalakrishnan Sai Gautam , Pieremanuele Canepa , Gerbrand Ceder

Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…

Applied Physics · Physics 2020-07-31 Ke Fan , Yiran Ying , Xin Luo , Haitao Huang

The technology of silicon anodes appears to be reaching maturity, with high-energy Si cells already in pilot-scale production. However, the performance of these systems can be difficult to replicate in academic settings, making it…

Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…

The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…

Materials Science · Physics 2013-06-25 Maxwell D. Radin , Donald J. Siegel

Artificial intelligence (AI) has emerged as a tool for discovering and optimizing novel battery materials. However, the adoption of AI in battery cathode representation and discovery is still limited due to the complexity of optimizing…

Materials Science · Physics 2024-05-14 Peichen Zhong , Bowen Deng , Tanjin He , Zhengyan Lun , Gerbrand Ceder

Use of electrode materials that show phase change behavior and hence drastic changes in electrochemical activity during operation, have not been explored for Li-ion batteries. Here we demonstrate the vanadium oxide (VO2) cathode that…

Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low cost alternative to Li-ion…

Materials Science · Physics 2025-04-17 Roberta Pascazio , Qian Chen , Haoming Howard Li , Aaron D. Kaplan , Kristin A. Persson

Volumetric expansion of silicon anode particles in a lithium-ion battery during charging may lead to the generation of undesirable internal stresses. For a cylindrical particle such growth may also lead to failure by buckling if the…

Soft Condensed Matter · Physics 2019-08-13 Jeevanjyoti Chakraborty , Colin P. Please , Alain Goriely , S. Jonathan Chapman

The identification of alternatives to the Lithium-ion battery architecture remains a crucial priority in the diversification of energy storage technologies. Accompanied by the low reduction potential of $\mathrm{Ca^{2+}/Ca}$, -2.87 V vs.…

Materials Science · Physics 2021-07-29 Wang Lu , Juefan Wang , Gopalakrishnan Sai Gautam , Pieremanuele Canepa

Currently explored rechargeable aqueous zinc-ion battery (RAZIB) cathode materials, such as $\alpha$-MnO$_{2}$, suffer from severe capacity fade when cycling at rates appropriate for grid-scale operation. Mn dissolution has been previously…

We report a comprehensive study on the electrochemical performance of four different Transition Metal Oxides encapsulated inside carbon nanotubes (CNT). Irrespective of the type of oxide-encapsulate, all these samples exhibit superior…

This paper investigates the fluid dynamics of mixing in the tanks of small-scale vanadium redox flow batteries. These systems use two redox pairs dissolved in separate electrolytes to convert electrical energy into chemical energy, a…

Fluid Dynamics · Physics 2023-12-27 Pablo A. Prieto-Díaz , Santiago E. Ibáñez , Marcos Vera

Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…

Compton scattering imaging using high-energy synchrotron x-rays allows the visualization of the spatio-temporal lithiation state in lithium-ion batteries probed in-operando. Here, we apply this imaging technique to the commercial 18650-type…

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