Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

Abstract

There is an increasing worldwide demand for high energy density batteries. In recent years, rechargeable Li-ion batteries have become important power sources, and their performance gains are driving the adoption of electrical vehicles (EV) as viable alternatives to combustion engines. The exploration of new Li-ion battery materials is an important focus of materials scientists and computational physicists and chemists throughout the world. The practical applications of Li-ion batteries and emerging alternatives may not be limited to portable electronic devices and circumventing hurdles that include range anxiety and safety among others, to their widespread adoption in EV applications in the future requires new electrode materials and a fuller understanding of how the materials and the electrolyte chemistries behave. Since this field is advancing rapidly and attracting an increasing number of researchers, it is crucial to summarise the current progress and the key scientific challenges related to Li-ion batteries from theoretical point of view. Computational prediction of ideal compounds is the focus of several large consortia, and a leading methodology in designing materials and electrolytes optimized for function, including those for Li-ion batteries. In this Perspective, we review the key aspects of Li-ion batteries from theoretical perspectives: the working principles of Li-ion batteries, the cathodes, anodes, and electrolyte solutions that are the current state of the art, and future research directions for advanced Li-ion batteries based on computational materials and electrolyte design.

Synthesis and Characterization of LiCoO2 from Different Precursors by Sol‑Gel Method

“…This contributes to promote the charge and discharge electrochemical cycles when this compound is used as a cathode in lithium-ion batteries. 10,[71][72][73] The densities of states, in Figure 9, show a contribution predominance of the oxygen p orbitals and cobalt d orbitals in the HOMO/LUMO frontier orbitals and small contribution of the hybridization between these orbitals.…”

“…This contributes to promote the charge and discharge electrochemical cycles when this compound is used as a cathode in lithium-ion batteries. 10,[71][72][73] The densities of states, in Figure 9, show a contribution predominance of the oxygen p orbitals and cobalt d orbitals in the HOMO/LUMO frontier orbitals and small contribution of the hybridization between these orbitals.The analyses by SEM (Figure 10) show the morphology, texture and habit of the HT-LiCoO 2 synthesized with the starch and gelatin precursors and in the blank test. We also present the SEM analyses using the citric acid and glycine precursors in Figure S7 (Supplementary Information).…”

Surface Structure, Morphology, and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material

“…7 This structure facilitates the relatively facile removal of Li + ions, where the practical capacity of layered materials depends on the range of concentrations, x in Li 1−x MO 2 (M = Mn, Ni, Co), over which Li + ions can be reversibly intercalated. 8,9 Key to this reversibility is the ratio of Mn:Ni:Co. In particular, Li:Ni antisite exchange between the layers, mitigated by the presence of Co, can have a profound effect.…”

Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

“…The phonon entropy is calculated from the phonon spectra over the entire Brillion zone under quasiharmonic approximation using (8) The phonon spectra are first calculated as a function of pressure for the various phases using the GGA+vdW+U optimized structures. The calculated phonon dispersion and phonon density of states for various phases at ambient conditions are given in Fig.…”

“…There are relatively few gains that can be made to the battery besides directly improving component materials.The stability, safety and performance of these materials are related to their behavior (thermal expansion and phase transitions) in temperature and pressure range of interest [5][6][7][8][9][10][11] . The activation energy and mechanism for Li diffusion is very important to know for these materials.…”