Talk given by Dr. Yoshitaka Tateyama National Institute for Materials Science (NIMS) Tsukuba, Japan Abstract: Ab initio DFT calculations are quite popular now in the LIB studies. However, most of the DFT calculations so far have been static for solid-state properties. To go beyond this trend and address the electrode-electrolyte interface issues (ex. SEI film, interfacial resistance), more substantial for the LIB performance and reliability, we implemented a code of DFT dynamics and sampling on peta-Flops scale supercomputers. Then, we have investigated (1) SEI film formation mechanism in organic electrolyte, (2) redox stability and ion transport of superconcentrated electrolyte, and (3) origin of interfacial resistance at interface between oxide cathode and solid sulfide electrolyte. These large-scale DFT simulation studies on the atomic scale will give new microscopic perspectives of LIBs. References: J. Am. Chem. Soc. 135, 11967-11974 (2013) J. Am. Chem. Soc. 136, 5039−5046 (2014) J. Phys. Chem. C 118, 14091−14097 (2014) J. Electrochem. Soc. 162, A2670-2678 (2015) Phys. Chem. Chem. Phys. 18, 8643-8653 (2016) Nat. Commun. 7, 12032 (2016).

This event is part of the eventgroup INT Talks

Homepage
https://www.int.kit.edu/events.php

Speaker
Dr. Yoshitaka Tateyama

National Institute for Materials Science (NIMS), Tsukuba, Japan
http://www.nims.go.jp/group/nscs/tateyama.html

Organizer
Prof. Dr. Jürgen Janek
Battery and Electrochemistry Laboratory (BELLA)
Karlsruher Institut für Technologie und Justus-Liebig-Universität Gießen
Karlsruhe und Gießen
Mail: juergen janek ∂does-not-exist.kit edu
https://www.int.kit.edu/2051_645.php

Targetgroup
Interested / Everyone