A comprehensive quantitative DFT procedure to evaluate rate-capability and electron conduction of intercalation electrode materials: Assessment of novel Li[Mi]1/3[Mj]1/3[Mk]1/3O2 electrodes as case studies

Abstract

This paper uses comprehensive approach to propose quantitative evaluations of the electrode materials’ electronic rate-capability calculated by density functional theory (GGA/GGA + U). Here, a novel approach is introduced to evaluate electrical rate-capability by calculating electronic conductivity (σ) for the case studies. Application of the evaluated materials as electrodes of Li-ion battery is taken into account. Also, thermal conductivity and Seebeck coefficient for the materials are calculated. Here, three novel alternatives for LiNi1/3Co1/3Mn1/3O2 (NCM111), in which introduced by substitution of transition metals, are LiNi1/3Mn1/3Fe1/3O2(NMF), LiMn1/3Fe1/3Co1/3O2(MFC), and LiFe1/3Co1/3Ni1/3O2(FCN). The evaluated materials are compared with each other and other relevant electrodes, based on structural, electrochemical, and electrical properties. The voltage reaction of the cathode materials is calculated by two approaches, namely internal and Fermi energy methods. According to the obtained results, MFC and NMF have superior properties on NCM. It is concluded that the NMF can be the best alternative for NCM conditionally.