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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 LiMBO₃ and NaMBO₃ (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, AMnBO₃, ACoBO₃-AFeBO₃, and ANiBO₃ are the best to the worst considered cathode materials.

SUBMITTER: Kalantarian MM

PROVIDER: S-EPMC7178776 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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

Kalantarian Mohammad Mahdi MM Hafizi-Barjini Mahziar M Momeni Massoud M

ACS omega 20200406 15

According to the importance of polyanion cathode materials in intercalation batteries, they may play a significant role in energy-storage systems. Here, evaluations of LiMBO3 and NaMBO3 (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 cat ...[more]

PMID: 32337459

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Project description:The main challenge of sodium-ion batteries is cycling stability, which is usually compromised due to strain induced by sodium insertion. Reliable high-voltage cathode materials are needed to compensate the generally lower operating voltages of Na-ion batteries compared to Li-ion ones. Herein, density functional theory (DFT) computations were used to evaluate the thermodynamic, structural, and kinetic properties of the high voltage λ-Mn2O4 and λ-Mn1.5Ni0.5O4 spinel structures as cathode materials for sodium-ion batteries. Determination of the enthalpies of formation reveal the reaction mechanisms (phase separation vs solid solution) during sodiation, while structural analysis underlines the importance of minimizing strain to retain the metastable sodiated phases. For the λ-Mn1.5Ni0.5O4 spinel, a thorough examination of the Mn/Ni cation distribution (dis/ordered variants) was performed. The exact sodiation mechanism was found to be dependent on the transition metal ordering in a similar fashion to the insertion behavior observed in the Li-ion system. The preferred reaction mechanism for the perfectly ordered spinel is phase separation throughout the sodiation range, while in the disordered spinel, the phase separation terminates in the 0.625 < x < 0.875 concentration range and is followed by a solid solution insertion reaction. Na-ion diffusion in the spinel lattice was studied using DFT as well. Energy barriers of 0.3-0.4 eV were predicted for the pure spinel, comparing extremely well with the ones for the Li-ion and being significantly better than the barriers reported for multivalent ions. Additionally, Na-ion macroscopic diffusion through the 8a-16c-8a 3D network was demonstrated via molecular dynamics (MD) simulations. For the λ-Mn1.5Ni0.5O4, MD simulations at 600 K bring forward a normal to inverse spinel half-transformation, common for spinels at high temperatures, showing the contrast in Na-ion diffusion between the normal and inverse lattice. The observed Ni migration to the tetrahedral sites at room temperature MD simulations explains the kinetic limitations experienced experimentally. Therefore, this work provides a detailed understanding of the (de)sodiation mechanisms of high voltage λ-Mn2O4 and λ-Mn1.5Ni0.5O4 spinel structures, which are of potential interest as cathode materials for sodium-ion batteries.

Dataset Information

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

Publications

Ab Initio Study of AMBO<sub>3</sub> (A = Li, Na and M = Mn, Fe, Co, Ni) as Cathode Materials for Li-Ion and Na-Ion Batteries.

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