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Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies
Author(s) -
Shishkin Maxim,
Sato Hirofumi
Publication year - 2019
Publication title -
the chemical record
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.61
H-Index - 78
eISSN - 1528-0691
pISSN - 1527-8999
DOI - 10.1002/tcr.201800115
Subject(s) - computer science , suite , battery (electricity) , cathode , energy storage , key (lock) , computational complexity theory , computational science , algorithm , physics , electrical engineering , engineering , thermodynamics , power (physics) , computer security , archaeology , history
Study of materials, used as constituents for energy storage devices (e. g. Li‐ or Na‐ion batteries) has been greatly enhanced by the first principles theoretical modeling. As a prerequisite, accurate computational framework should be employed in order to provide adequate description of studied materials in close agreement with available experimental data. In this account we present our approach to formulation of a suite of computational techniques, that can be used for accurate evaluation of key materials properties with a moderate computational cost. Using the results of our calculations, we show that Hubbard corrected DFT+ U method with self‐consistent evaluation of U parameters employing linear response approach can be used for accurate evaluation of redox potentials of cathode materials, although in some cases (e. g. Fe sulfates), addition of other corrections may be required. Moreover, we also provide examples of applications of developed techniques for construction of phase diagrams of cathode materials and analysis of the effects of doping of NaMnO 2 cathodes. Finally, we discuss possible directions for future development of computational methodologies and propose new avenues for their applications in battery research.