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Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…

Materials Science · Physics 2009-11-10 A Aguayo , D. J. Singh

Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…

Materials Science · Physics 2016-03-15 Benjamin Rotenberg , Mathieu Salanne

Ongoing research in the area of advanced cathode materials for sodium-ion batteries (SIBs) is expected to reduce reliance on lithium-ion batteries (LIBs), providing more affordable and sustainable energy storage solutions. Polyanionic…

Materials Science · Physics 2025-10-01 Madhav Sharma , Riya Gulati , Rajendra S. Dhaka

Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…

Anion-conductive polymer membranes have attracted considerable attention as solid electrolytes for alkaline fuel cells and electrolysis cells. Their hydroxide ion conductivity varies depending on factors such as the type and distribution of…

Soft Condensed Matter · Physics 2025-05-27 Ryo Murakami , Kenji Miyatake , Ahmed Mohamed Ahmed Mahmoud , Hideki Yoshikawa , Kenji Nagata

The vast compositional and structural landscape of high-entropy oxides (HEOs) grants them a wide range of potentially valuable physicochemical properties. However, the elemental immiscibility and crystal complexity limit their controllable…

Materials Science · Physics 2025-04-14 Peng wei , Yiwen Liu , Hao Bai , Lei Zhuang , Hulei Yu , Yanhui Chu

Solid-state lithium batteries (SLBs) offers a promising avenue for the development of next-generation lithium-ion batteries with ultrahigh energy density and safety performance. This review provides a quick overview of the state-of-the-art…

Materials Science · Physics 2023-08-07 L. J. Zhang

Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…

Materials Science · Physics 2026-05-19 Zebin Li , Shimao Deng , Yijin Liu , Jia-Mian Hu

Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…

Materials Science · Physics 2025-07-15 M. D. Hashan C. Peiris , Michael Woodcox , Diana Liepinya , Robert Shepard , Hao Liu , Manuel Smeu

Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…

Materials Science · Physics 2025-10-09 Hanzeng Guo , Volodymyr Koverga , Selva Chandrasekaran Selvaraj , Anh T. Ngo

A rechargeable lithium metal battery (LMB), which uses metallic lithium at the anode, is among the most promising technologies for next generation electrochemical energy storage devices due to its high energy density, particularly when Li…

Materials Science · Physics 2016-04-15 Lin Ma , Mun Sek Kim , Lynden A. Archer

We posit that there exist deep and fundamental relationships between the above seemingly very different materials. The carrier concentration-dependences of the electronic behavior in the conducting organic charge-transfer solids and layered…

Strongly Correlated Electrons · Physics 2015-06-03 Sumit Mazumdar , R. Torsten Clay

Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…

Materials Science · Physics 2018-07-24 Rahul Singh , Prashant Singh , Ganesh Balasubramanian

Amorphous organic semiconductors based on small molecules and polymers are used in many applications, most prominently organic light emitting diodes (OLEDs) and organic solar cells. Impurities and charge traps are omnipresent in most…

Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…

Materials Science · Physics 2017-09-19 Gum-Chol Ri , Song-Hyok Choe , Chol-Jun Yu

Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…

We theoretically study the electrokinetic transport properties of nano-fluidic devices under the influence of a pressure, voltage or salinity gradient. On a microscopic level the behaviour of the device is quantified by the Onsager matrix…

Soft Condensed Matter · Physics 2019-12-02 B. L. Werkhoven , R. van Roij

One of the key materials in solid-state lithium batteries is fast ion conductors. However, the Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration…

Materials Science · Physics 2024-06-06 Qifan Yang , Jing Xu , Yuqi Wang , Xiao Fu , Ruijuan Xiao , Hong Li

The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…

A number of basic scientific questions relating to ion conduction in homogeneously disordered solids are discussed. The questions deal with how to define the mobile ion density, what can be learned from electrode effects, what is the ion…

Disordered Systems and Neural Networks · Physics 2009-11-13 Jeppe C. Dyre , Philipp Maass , Bernhard Roling , David L. Sidebottom