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In present work, we report on the use of organized TiO$_2$ nanotube layers with a regular intertube spacing for the growth of highly defined $\alpha$-Fe$_2$O$_3$ nano-needles in the interspace. These $\alpha$-Fe$_2$O$_3$ decorated TiO$_2$…
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
A new era for energy storage devices, such as rechargeable batteries, has been opened in the last decades. However, commercially available energy storage devices are based mainly on critical elements such as Li, Co, Mn, P, Ni, and graphite…
V$_{2}$O$_{5}$ in its $\omega$ phase (Li$_{3}$V$_{2}$O$_{5}$) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast charging conditions due to its safer voltage (0.6 V vs…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Batteries are the most abundant form of electrochemical energy storage. Lithium and sodium ion batteries account for a significant portion of the battery market, but high-performance electrochemically active materials still need to be…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
LiCrO2 is a 2D triangular antiferromagnet, isostructural with the common battery material LiCoO2 and a well-known Jahn-Teller antiferromagnet NaNiO2. As opposed to the latter, LiCrO2 exibits antiferromagnetic exchange in Cr planes, which…
This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
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…
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 storage mechanism and diffusion kinetics of Na$_{3}$V$_{2-x}$Ni$_{x}$(PO$_{4}$)$_{2}$F$_{3}$/C ($x=$ 0--0.07) cathodes are investigated through electrochemical impedance spectroscopy (EIS), galvanostatic intermittent titration technique…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
A first-principle study of the formation and migration of native defects in LiH, a material of interest in hydrogen storage and lithium-ion batteries, has recently been published. Their results are found here to be of key-importance to…
We describe Na0.67Mn0.625Fe0.25Co0.125O2 (NMFCO), a P2-type sodium-ion battery cathode. Our composition, with significantly less Co than in an earlier study, shows discharge capacity close to 190 mAhg-1 and specific energy density exceeding…
While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…