EXTENDED ABSTRACT: The sustainable development of humanity requires ongoing exploration of new highperformance energy and environmental materials. Traditional trial-and-error approaches, which rely heavily on experience, have notable limitations. In contrast, quantum chemical calculations can significantly enhance and expedite the development of these materials. This report introduces the Density Functional Theory (DFT) and Wave Function Theory (WFT) methods developed by our research group. It highlights the development, evaluation, and practical applications of the M06[1] functional and the W20[2] correlation energy functional. Additionally, it provides a brief overview of the WMS[3,4] model chemistry method and discusses the applications of these methodologies in the study of battery materials and catalysis.
Keywords: density functional theory; energy storage; catalysis
REFERENCES:
[1] Zhao, Y. and Truhlar, D. G. (2008). Theoretical Chemistry Accounts, 120, 215–241.
[2] Xie, Q.-X., Wu, J. and Zhao, Y. (2021). Physical Review B, 103, 045130.
[3] Zhao, Y., Xia, L., Liao, X., He, Q., and Zhao, M., Truhlar, D. G., (2018). Physical Chemistry Chemical Physics, 20,
27375.
[4] Zhang, W., Kong, X., Liu, S., and Zhao, Y. (2020). Wiley Interdisciplinary Reviews-Computational Molecular Science,
10(6), e1474.