报告题目：Computational materials modelling and design forpost-lithium and organic batteries: practical design strategies andmethodological issues
报 告 人：Sergei Manzhos
National University of Singapore
I will give anoverview of my research program in computational materials modeling and design.I will focus for most of the talk on ab initio modelling and design ofmaterials for next generation metal ion batteries, specifically activeelectrode materials for post-lithium and organic batteries. I will present keyresults of 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(including amorphous) of several prospective active electrode materialsincluding carbon, Si, Sn, TiO2 and vanadium oxides. I will show how ab initiomodelling can help develop efficient strategies to improve voltages or enableelectrochemical activity for post-lithium storage. I will highlight our recentadvances in computational design of organic electrodes, including MOF-likematerials, vdW crystals, and polymers. I will highlight conceptual andmethodology issues one has to deal with when modelling battery materials suchas the use of oxidation states for rationalization of the mechanism, treatmentof vdW interactions or deficiencies of functionals or construction of amorphousphases.
I will alsobriefly point to my efforts in methodology to address key bottlenecks inmaterials modeling: developments in orbital-free DFT to enable more realistic,large-scale ab initio modeling, and the rectangular collocation method thatmakes it easier to compute anhamonic spectra, specifically at interfaces,addressing lack of accurate computational support for this workhorse materialscharacterization technology.
Sergei Manzhos is Assistant Professor at theDepartment of Mechanical Engineering, National University of Singapore. Heworks on computational materials modelling and design, specifically forapplications in advanced electrochemical batteries, focusing on post-lithium andorganic batteries, and advanced solar cells, focusing in charge transportmaterials for perovskite solar cells. Dr. Manzhos is also active in methoddevelopment in the areas of quantum dynamics (computational vibrationalspectroscopy and potential energy surfaces) and large-scale ab initio methods(Orbital-free DFT). He hold PhD in chemistry from Queen’s University, Canada(2005) and prior to NUS worked as NSERC Postdoctoral Fellow at the Universityof Montreal, Canada (2005-2008) and Project Assistant Professor at theUniversity of Tokyo, Japan (2008-2012).