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Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li$_{4}$ tetrahedron clusters in disordered rocksalt (DRX) cathode materials. However, the prevalent Li$_4$ probability…
Two-dimensional (2D) carbon-based materials are promising candidates for developing more efficient green energy conversion and storage technologies. This study presents a new 2D carbon allotrope, DOTT-Carbon, characterized by its…
Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…
Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
At present, the most common type of cathode materials, NCA [Li_(1-x)Ni_(0.80)Co_(0.15)Al_(0.05)O_(2), x = 0 to 1], have a very high concentration of cobalt. Since cobalt is toxic and expensive, the existing design of cathode materials is…
Despite ongoing efforts aimed at increasing energy density in all-solid-state-batteries, the optimal composite cathode morphology, which requires minimal volume change, small void development, and good interfacial contact, remains a…
In this paper, we introduce an approach for the prediction of capacity for over 100,000 spinel compounds relevant for battery materials, from which we propose the 20 most promising candidate materials. In the design of batteries, selecting…
Core-shell electrode particles are a promising morphology control strategy for high-performance lithium-ion batteries. However, experimental observations reveal that these structures remain prone to mechanical failure, with shell fractures…
We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…
All-solid-state batteries (ASSBs) offer a promising route to safer batteries with superior energy density compared to conventional Li-ion batteries (LIBs). However, the design of the composite cathode and optimization of the underlying…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5 - 10), has been very challenging for traditional electronic…
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…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
Lattice-type structures can provide a combination of stiffness with light weight that is desirable in a variety of applications. Design optimization of these structures must rely on approximations of the governing physics to render solution…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
A LiFe0.6Mn0.4PO4 (LFMP) cathode exploiting the olivine structure is herein synthesized and characterized in terms of structure, morphology, and electrochemical features in a lithium cell. The material shows reversibility of the…
LiMn2O4 (LMO), cathodes present large stability when cycled in aqueous electrolytes, contrasting its behavior in conventional organic electrolytes in Lithium-ion batteries (LIBs). To elucidate the mechanisms underlying this distinctive…