Computational materials modelling and design: practical design strategies and methodological issues for advanced electrochemical batteries and bringing anharmonic vibrational spectroscopy to materials modelling

David Wang Auditorium, 3rd floor Dalia Maydan Bldg.
Dr. Sergei Manzhos

Dr. Sergei Manzhos

National University of Singapore

I will first present recent results and ongoing work on ab initio modelling and design of materials for next generation electrochemical, focusing on post-lithium and organic metal ion batteries. Specifically, I will present comparative studies of intercalation of ions differing by ion size (e.g. Li vs Na vs K) and valence (e.g. Li vs Mg vs Al) in different phases of several prospective active electrode materials including carbon, Si, Sn, TiO2 and vanadium oxides. I will show how ab initio modelling can help develop efficient strategies to improve voltages or enable electrochemical activity for post-lithium storage. I will speak about our recent advances in computational design of organic electrodes, including MOF-like materials, vdW crystals, and polymers. I will also dwell on conceptual and methodology issues one has to deal with when modelling battery materials such as the use of oxidation states for rationalization of the mechanism, treatment of vdW interactions or deficiencies of functionals or construction of amorphous phases.

I will then briefly outline recent and ongoing work on computational vibrational spectroscopy aiming to bring accurate, anharmonic calculations to the field of materials modelling which is still dominated by harmonic calculations which do not well serve such a workhorse characterization technology as vibrational spectroscopy. I will introduce the rectangular collocation method that I developed and highlight several cutting edge calculations on polyatomic molecules and molecules on surfaces. Future plan will be summarized at the end of the talk.