Prof. Shunsuke Yagi's seminar on Aug 7, 3 - 4 pm, in Room 3-350.

Abstract: Oxygen electrochemical reactions are incredibly important in industrial fields. It is required to impose an extra voltage (overvoltage or overpotential) corresponding to the activation energy to make the reactions proceed at a practical rate. The overpotential causes a vast energy loss, side reactions, and the degradation of electrode materials; an appropriate catalyst is essential to reduce the overpotential as much as possible. Valuable noble metals and noble metal oxides have mainly been used as catalysts. Drs. Yagi and Yamada discovered a quadruple perovskite oxide CaCu3Fe4O12 that shows an extremely high catalytic activity for the oxygen evolution reaction. Furthermore, they clarified the reaction mechanism on the surface of the quadruple perovskite oxides, and paved the path to the catalysis application for a new materials group. In this presentation, the structural effects on the activity of the electrochemical catalysts will be discussed.

Prof. Shunsuke Yagi's biography: Dr. Shunsuke Yagi is an Associate Professor at Institute of Industrial Science, the University of Tokyo (Japan), and heads a small research group as a principal investigator. He is also a Visiting Scientist of Department of Materials Science and Engineering (Prof. Rupp’s group), Massachusetts Institute of Technology (MIT) since July 2018, and has collaborated on sulfide electrochemistry with Prof. Antoine Allanore from MIT with the support of the ULVAC-Hayashi MISTI Seed Fund since 2017. He received his B.S. (2002), M.S. (2004), and Ph.D. (2007) degrees in Materials Science and Engineering from Kyoto University (Japan). After his graduation, he was affiliated as Assistant Professor at Kyoto University (2007–2011), Special Lecturer at Osaka Prefecture University (2011–2016), and Associate Professor at the University of Tokyo (2016–present). His current research focuses specifically on electrochemical energy conversion systems/materials such as rechargeable batteries using multivalent ions and electrochemical catalysts for oxygen evolution and reduction reactions.

Prof. Masayoshi Watanabe's lecture on Aug 24, 3 - 4:30 pm, in Room 3-370.

Abstract: Certain molten solvates of Li salts can be regarded as solvate ionic liquids (SILs). A typical example is equimolar mixtures of glymes (G3: triglyme and G4: tetraglyme) and Li[TFSA]([TFSA]=[NTf2]) ([Li(glyme)][TFSA]). The amount of free glyme estimated by Raman spectroscopy and MD simulation is a trace in [Li(glyme)]X with perfluorosulfonylamide-type anions such as [TFSA]-, and thereby can be regarded as solvate ionic liquids. The activity of free glyme in the glyme-Li salt mixtures evaluated by measuring EMF of the concentration cells drastically diminishes at a higher concentration of Li salt, leading to a drastic increase in the electrode potential. Unlike conventional electrolytes, the solvation of Li+ by the glyme forms stable and discrete solvate ions ([Li(glyme)]+) in the solvate ionic liquids. In this lecture the importance of free solvent activity for the transport properteis and electrochemical reactions of the SILs and their polymer electrolytes will be discussed.

Prof. Masayoshi Watanabe's biography: Masayoshi Watanabe is a Professor of Yokohama National University (YNU). He received his B.S. (1978), M.S. (1980), and Ph.D. (1983) degrees from Waseda University. After a visiting scientist with Professor Royce W. Murray at University of North Carolina (1988–1990), he joined YNU in 1992 and was promoted to a full Professor in 1998. He received the Award of the Society of Polymer Science, Japan in 2006, ISPE Galileo Galilei Award in 2014, the Award of The Electrochemical Society of Japan (ECSJ Takei Award) in 2016, ECS Max Bredig Award in 2016, and the Commendation for Science and Technology by the Minister of the MEXT of Japan in 2017. He is now serving as President of ECSJ and Dean of graduate school of engineering science, YNU. Prof. Watanabe's research interest has been mainly concerned with “ionics” and “nano-structured materials”. Ionics has become an important scientific area for the realization of key materials for advanced electrochemical devices, which supports a sustainable society. He is one of research leaders in the fields of ionic liquids and polymer electrolytes in the world. Recent research activity has been expanded to nano-structured materials, including block copolymer assembly in ionic liquids. He has published 386 original research papers and 190 books and reviews in these and relating fields. Number of Citations > 25,000, h-index = 84.

Frontiers in Catalysis and Electrocatalysis – Mini Symposium on Aug 19, 10am - 1 pm, in Room 3-350.

Part 1 Catalysis and Electrocatalysis for Chemical Transformation, by Professor Robert Schlögl

Robert Schlögl studied chemistry and completed his PhD on graphite intercalation compounds at the Ludwig Maximilians University in Munich (1982). After postdoctoral stays at Cambridge and Basle he carried out his habilitation under the supervision of Professor Ertl (Nobel Laureate) at Fritz Haber Institute in Berlin (1989). Later he accepted the call for a Full Professorship of Inorganic Chemistry at Frankfurt University. In 1994 he was appointed his current position as Director at the Fritz Haber Institute of the Max Planck Society in Berlin. In addition, in 2011 he was appointed Founding Director at the new Max Planck Institute for Chemical Energy Conversion in Mülheim a.d. Ruhr. He is an Honorary Professor at Technical University Berlin, Humboldt University Berlin, University Duisburg-Essen and Ruhr University Bochum. Robert Schlögl's research focuses primarily on the investigation of heterogeneous catalysts, with the aim to combine scientific with technical applicability as well as on the development of nanochemically-optimized materials for energy storage. The application of knowledge-based heterogeneous catalysis for large-scale chemical energy conversion summarizes his current research focus. He is author of more than 1,000 publications, gave more than 450 invited talks and lectures and is registered inventor of more than 20 patent families. He is a Fellow of the Royal Society of Chemistry, Tetelman Fellow and member of numerous international organizations. His research activities have been recognized with several national and international awards.

Part 2 Selectivity in C-H activation over metal oxides, by Dr. Annette Trunschke

Annette Trunschke completed her diploma thesis in 1986 at the Friedrich Schiller University Jena where she worked on the liquid-liquid extraction of copper. She then moved on to the Central Institute of Physical Chemistry in Berlin, Germany to pursue work on the activation of carbon monoxide on transition metal surfaces. She was the Alexander von Humboldt Postdoctoral Fellow at LMU Munich where she worked with Prof. H. Knözinger on FTIR spectroscopic characterization of silica supported rhodium catalysts. From 1997 to 2003 she was a research associate at the Institute of Applied Chemistry Berlin-Adlershof, Germany, following which she has been a group leader at the Department of Inorganic Chemistry at the Fritz Haber Institute of the Max Planck Society in Berlin, Germany. Her current research interests include heterogeneous catalysis and inorganic Chemistry, development of new synthetic approaches to catalytically active materials, precipitation and solvothermal synthesis, in situ monitoring of inorganic reaction steps during catalyst preparation and activation of n-alkanes over transition metal oxides.

Part 3 Refining First-Principles Photo-Electrocatalysis, by Professor Karsten Reuter

Karsten received his Doctoral Degree in Theoretical Physics from the University Erlangen- Nürnberg in 1998. After postdoctoral stays at the Fritz-Haber-Institut der Max-Planck-Gesellschaft in Berlin and the FOM-Institut for Atomic and Molecular Physics in Amsterdam, he headed an Independent Junior Research Group at the Fritz-Haber-Institut from 2005, combined with the position of a Privatdozent at the Free University Berlin. Since 2009 he holds the Chair of Theoretical Chemistry at the Technische Universität München (TUM), is an adjunct professor in the TUM Physics Department, and is affiliated to the TUM Catalysis Research Center. In 2014/15 he was a visiting professor at the Chemical Engineering Department of Stanford University. His research interests center on a quantitative multiscale modeling of materials properties and functions, in particular on linking predictive-quality quantum-mechanical electronic structure calculations with more coarse-grained statistical and continuum approaches. He has co-authored over 200 publications in this and related fields.

Part 4 Designer Catalysts: A Material-Centric Approach to the Energy Storage Challenge, by Professor Jin Suntivich

Jin Suntivich is an Assistant Professor in Materials Science and Engineering at Cornell University. He received his Sc.D. in Materials Science and Engineering from MIT with Prof. Yang Shao-Horn and B.S. in Materials Science and Engineering from Northwestern University with Prof. Mark Hersam. Prior to joining Cornell, he was a Ziff Environmental Postdoctoral Fellow at Harvard University with Prof. Eric Mazur and Prof. Cynthia Friend. Jin’s research focuses on the use of materials science concepts to study catalyst materials, particularly for electrochemical transformations of molecules that involve reactions of oxygen, water, and carbon dioxide. His program currently uses advanced deposition and self-assembly in connection with surface science methods and spectroscopy to study the mechanisms of electrochemical transformations. These studies are intended to test structure-property relation postulates and to create new strategies for identifying higher-performing materials for energy storage, catalysis, and photonics.

Part 5 MIT students present

Prof. Karsten Reuter's lecture series in Room 3-350

Lecture 1 (Aug 6 1pm-2:30pm): (1) Introduction to multiscale modeling approaches (concurrent vs. hierarchical modeling), the first-principles basis, sensitivity analyses; (2) Concurrent approaches I: ab initio thermodynamics and the computational hydrogen electrode.

Lecture 2 (Aug 7 1pm-2:30pm): Concurrent approaches II: atomically resolved embedding (QM/MM, solid-state embedding, QM/Me), continuum embedding/implicit solvation.

Lecture 3 (Aug 13 10-11:30am): Hierarchical approaches: first-principles kinetic Monte Carlo (1p-kMC), 1p-kMC to computational fluid dynamics.

Lecture 4 (Aug 15 10-11:30am): New avenues: computational screening & machine learning within the multiscale modeling context.

Abstract: As in many other areas of materials science, modern computational science is becoming a key contributor in the quest to quantitatively understand the molecular-level mechanisms underlying the macroscopic phenomena in energy applications, which will ultimately enable a rational design of novel catalysts, energy suppliers and improved production strategies. Of particular relevance are modern multiscale modeling approaches that link the insights that modelling and simulation can provide across all relevant length and time scales. At the molecular level, first-principles electronic-structure calculations unravel the making and breaking of chemical bonds. At the mesoscopic scale, statistical simulations account for the interplay between all elementary processes involved in the catalytic cycle. At the macroscopic scale continuum theories yield the effect of heat and mass transfer, ultimately scaling up to a plant-wide simulation. When integrating these various levels of theory into one multiscale simulation, a key aspect is to maintain the predictive power provided by the underlying first-principles description. This dictates a stringent control of error propagation through the scales, as well as seamless matching approaches relying only on validated coupling parameters. In this lecture series I will survey a range of corresponding methodologies. I will highlight the concepts, present status and open challenges, drawing largely on application examples from our own research on surface catalysis and interfacial electrochemistry.

Dr. Reuter received his Doctoral Degree in Theoretical Physics from the University Erlangen-Nürnberg in 1998. After postdoctoral stays at the Fritz-Haber-Institut der Max-Planck-Gesellschaft in Berlin and the FOM-Institut for Atomic and Molecular Physics in Amsterdam, he headed an Independent Junior Research Group at the Fritz-Haber-Institut from 2005, combined with the position of a Privatdozent at the Free University Berlin. Since 2009 he holds the Chair of Theoretical Chemistry at the Technische Universität München (TUM), is an adjunct professor in the TUM Physics Department, and is affiliated to the TUM Catalysis Research Center. In 2014/15 he was a visiting professor at the Chemical Engineering Department of Stanford University. His research interests center on a quantitative multiscale modeling of materials properties and functions, in particular on linking predictive-quality quantum-mechanical electronic structure calculations with more coarse-grained statistical and continuum approaches. He has co-authored over 200 publications in this and related fields.