Unknown

Dataset Information

0

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

altmetric image

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.

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 LiMBO<sub>3</sub> and NaMBO<sub>3</sub> (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]

Similar Datasets

| S-EPMC8589951 | biostudies-literature
| S-EPMC8011918 | biostudies-literature