Related papers: Li$_x$CoO$_2$ phase stability studied by machine l…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
LiNiO$_2$ shows poor Li transport kinetics at the ends of charge and discharge in the first cycle, which significantly reduces its available capacity in practice. The atomistic origins of these kinetic limits have not been fully understood.…
The rechargeable aprotic Li-air (O2) battery is a promising potential technology for next generation energy storage, but its practical realization still faces many challenges. In contrast to the standard Li-O2 cells, which cycle via the…
The rolling pad instability is caused by electromagnetic interactions in systems of horizontal layers with strongly different electric conductivities. We analyze the instability for a simplified model of a liquid metal battery (LMB), a…
The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge…
Chalcogenide phase-change materials (PCMs) are regarded as the leading candidate for storage-class non-volatile memory and neuro-inspired computing. Recently, using the $TiTe_2$/$Sb_2Te_3$ material combination, a new framework -…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…
We report here the synthesis of single-phase bulk samples of CoO2, the x = 0 end member of the AxCoO2 systems (A = Li, Na), from a pristine LiCoO2 sample using an electrochemical technique to completely de-intercalate lithium. Thus,…
The performances of lithium-ion batteries are set by the electrodes materials capacity to exchange lithium ions and electrons faster and reversibly. To this goal Ni-rich layered metal oxides, especially LiNiO2, are attractive electrode…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…
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…
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at…
Spinel Li$_x$Mn$_2$O$_4$ is a key cathode material that is used extensively in commercial Li-ion batteries. A challenge with this material has been that the capacity of the battery fades with cycling, an effect that can be traced to the…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium-metal-anodes for batteries with increased power densities. Nanoscale surface heterogeneities…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge…