Abstract
Modification of existing solid electrolyte and cathode materialsis a topic of interest for theoreticians and experimentalists. In particular, itrequires elucidation of the influence of dopants on the characteristics of thestudying materials. For the reason of high complexity of theconfigurational space of doped/deintercalated systems, application of thecomputer modeling approaches is hindered, despite significant advances ofcomputational facilities in last decades. In this study, we propose a scheme,which allows to reduce a set of structures of a modeled configurationalspace for the subsequent study by means of the time-consuming quantumchemistry methods. Application of the proposed approach is exemplifiedthrough the study of the configurational space of the commercialLiNi0.8Co0.15Al0.05O2 (NCA) cathode material approximant.
Highlights
Nowadays, the Li-ion batteries (LIBs) are of great importance in production of electronic devices, energy storage systems, electric vehicle manufacturing and many other industry realms [1,2]
Direct application of the modeling for a comprehensive study of the cathode materials features is still a complicated task because of high complexity of a disordered system' configurational space. This obstacle is manifested in the necessity to carry out the quantum-mechanical calculation of many thousands configurations belonging to the configurational space of a modeled crystal structure [7,8]
Application of the proposed scheme is exemplified through the study of the NCA cathode material configurational space that was explored using density functional theory (DFT) modeling in our previous study [8]
Summary
The Li-ion batteries (LIBs) are of great importance in production of electronic devices, energy storage systems, electric vehicle manufacturing and many other industry realms [1,2]. As an example, such modification route resulted in the whole family of layered cathode materials derived from the lithium nickel oxide LiNiO2 (LNO) by the substitution of Ni atoms by Mn, Co, Al, etc These are NMC (Mn, Co), NCA (Co, Al), LNMO (Mn) materials with different amount of dopants that are already used in LIB manufacturing. Direct application of the modeling for a comprehensive study of the cathode materials features is still a complicated task because of high complexity of a disordered system' configurational space This obstacle is manifested in the necessity to carry out the quantum-mechanical calculation of many thousands (up to millions) configurations belonging to the configurational space of a modeled crystal structure [7,8]. Application of the proposed scheme is exemplified through the study of the NCA cathode material configurational space that was explored using DFT modeling in our previous study [8]
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