Ab Initio Study of AMBO₃ (A = Li, Na and M = Mn, Fe, Co, Ni) as Cathode Materials for Li-Ion and Na-Ion Batteries

Abstract

According to the importance of polyanion cathode materials in intercalation batteries, they may play a significant role in energy-storage systems. Here, evaluations of LiMBO 3 and NaMBO 3 (M = Mn, Fe, Co, Ni) as cathode materials of Li-ion and Na-ion batteries, respectively, are performed in the density functional theory (DFT) framework. The structural properties, structural stability after deintercalation, cell voltage, electrical conductivity, and rate capability of the cathodes are assessed. As a result, Li compounds have more structural stability and energy density than Na compounds in the C2/c frame structure. Cell voltage is increased by increasing the atomic number of the transition metal (TM). A noble approach is used to evaluate electrical conductivity and rate capability. M = Fe compounds exhibit the lowest band gaps (BGs), and M = Mn compounds exhibit almost the highest one. The best electrical rate-capable compounds are estimated to be M = Mn ones and the worst are M = Ni ones. As far as cell potential is not the concern, AMnBO 3 , ACoBO 3 −AFeBO 3 , and ANiBO 3 are the best to the worst considered cathode materials.

Memory Effects’ Mechanism in the Intercalation Batteries: The Particles’ Bipolarization

“…The former acts during the process, and it is responsible for some of the voltage behaviors (rising, declining, etc.) during the ch–dch process; ,− the latter would bipolarize the cathode particles and turn them into dipoles, namely, the PBM. , Accordingly, two investigation fields have been opened, which are related to each other.…”

Effect of PVP Coating on LiMnBO3 Cathodes for Li-Ion Batteries

“…Over the last two decades, polyanionic compounds, such as phosphates, sulfates, silicates and borates, have been investigated extensively as a new class of cathodes for lithium-ion batteries due to their high safety depending on their stable three-dimensional framework [1][2][3]. Among these compounds, LiMnBO 3 has attracted much attention owing to its high theoretical capacity and low cost [1,4]. LiMnBO 3 exists in two polymorphs, the monoclinic phase and the hexagonal phase.…”

Electrochemical and spectroscopic studies on carbon‐coated and iodine‐doped LiFeBO3 as a cathode material for lithium‐ion batteries

“…On the other hand, iron‐based polyanionic materials attract much attention as cathode materials, because they are characterized by a layered structure and iron is abundant in nature 12,13 . Furthermore, the presence of strong covalent bonds within the polyhedral units of iron‐based polyanionic materials results in these materials exhibiting good structural stability and safety 14,15 . Notably, polyanionic compounds have been intensively studied, as the characteristics of these materials get modified by the incorporation of various transition metals (e.g., Mn, Fe, Co, and Ni) or polyanions (e.g., PO 4 3− , SO 4 2− , and BO 3 3− ) 14 .…”

“…12,13 Furthermore, the presence of strong covalent bonds within the polyhedral units of iron-based polyanionic materials results in these materials exhibiting good structural stability and safety. 14,15 Notably, polyanionic compounds have been intensively studied, as the characteristics of these materials get modified by the incorporation of various transition metals (e.g., Mn, Fe, Co, and Ni) or polyanions (e.g., PO 4 3À , SO 4 2À , and BO 3 3À ). 14 Among the studied polyanionic compounds, LiMPO 4 , 16 LiMBO 3 , 17 and Li 2 MSiO 4 18 (M = Mn, Fe, Co, Ni, etc.)…”

“…14,15 Notably, polyanionic compounds have been intensively studied, as the characteristics of these materials get modified by the incorporation of various transition metals (e.g., Mn, Fe, Co, and Ni) or polyanions (e.g., PO 4 3À , SO 4 2À , and BO 3 3À ). 14 Among the studied polyanionic compounds, LiMPO 4 , 16 LiMBO 3 , 17 and Li 2 MSiO 4 18 (M = Mn, Fe, Co, Ni, etc.) are representative examples.…”