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Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known…

Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…

Lithium metal cells are key towards achieving high specific energy and energy density for electrification of transportation and aviation. Anode-free cells are the limiting case of lithium metal cells involving no excess lithium and the…

Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a…

Extensive efforts have been devoted to C-Si compound materials for improving the limited specific capacity of graphite anode and avoiding the huge volume change of Si anode in Li-ion battery, but not much progress has been made during the…

Using a new class of (BH4)- substituted argyrodite Li6PS5Z0.83(BH4)0.17, (Z = Cl, I) solid electrolyte, Li-metal solid-state batteries operating at room temperature have been developed. The cells were made by combining the modified…

Solid ionic conductors are essential components of batteries and fuel cells. In many cases, ionic conduction through crystalline materials with substitutional disorder can be modeled with atomic-scale lattice model percolation simulations.…

Li-O$_2$ batteries (LOB) performance degradation ultimately occurs through the accumulation of discharge products and irreversible clogging of the porous electrode during the cycling. Electrode binder degradation in the presence of reduced…

Silicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions where known mechanisms, such as overhang…

To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…

Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…

Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…

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…

A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…

Lithium-ion batteries employing solid-state electrolytes (SSEs) are emerging as a safer and more compact alternative to conventional batteries using liquid electrolytes, especially for miniaturized energy storage systems. However, the…

An all solid-state thin film lithium ion battery has been touted the holy grail for energy storage technology ever since the inception of the first one in 1986 by Keiichi Kanehori. Solid-state batteries provide the distinct advantage of…

In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…

We have studied low-temperature magnetic properties as well as high-temperature lithium ion diffusion in the battery cathode materials LixNi1/3Co1/3Mn1/3O2 by the use of muon spin rotation/relaxation. Our data reveal that the samples enter…

A tunable conductivity has been achieved by controllable substitution of a novel UV light activated electronic conductor. The transparent conducting oxide system H-doped Ca12-xMgxAl14O33 (x = 0; 0.1; 0.3; 0.5; 0.8; 1.0) presents a…