Abstract:

　　Structures and processes at surfaces and interfaces are often crucial for the performance of functional materials. Understanding these processes on an atomic level is not only scientifically challenging and interesting, but also technologically relevant. In this talk I will illustrate how quantum chemistry calculations can elucidate processes relevant in (electro-) chemical energy storage and conversion. The examples include the identification of possible descriptors for the dendrite growth in batteries [1], rapid diffusion on crowded catalyst surfaces [2] and the influence of the environment on the selectivity in electro- and heterogeneous catalysis [3].

[1] M. Jäckle, K. Helmbrecht, M. Smits, D. Stottmeister, and A. Groß, Energy Environ. Sci. 11, 3400-3407 (2018).
[2] A.-K. Henß, S. Sakong, P.K. Messer, J. Wiechers, R. Schuster, D.C. Lamb, A. Groß, and J. Wintterlin, Science 363, 715-718 (2019).
[3] S. Sakong and A. Groß, ACS Catal. 6,  5575 (2016).

About the speaker:

　　Prof. Axel Groß has been focusing on the first-principles characterization of surface and interface related problems at atomic level. His interests range from elementary surface reaction dynamics to interfacial (electro-) chemical processes related to energy storage and conversion. He received Diploma of Physics at University of Göttingen in 1990, and Ph. D degree of Physics at Technical University of Munich in 1993. After that, he became a staff scientist at Department of Theory, Fritz-Haber-Institute at Berlin from 1993 to 1998. He took a faculty position of Physics Department at Technical University of Munich at 1998 and moved to Ulm University in 2004 where he became a full Professor and Director of the Institute of Theoretical Chemistry. He has also been a PI and member of the board of directors of the Helmholtz Institute Ulm – Electro-chemical Energy Storage since 2011. He was the Vice-President for Research of Ulm University and Spokesperson of the Surface Science Section of the German Physical Society. He has published over two hundred peer-reviewed papers including those on Nature, Science, and Phys. Rev. Lett., and so on, which have been cited by more than 8600 times (H-index=51). He delivered over 60 invited talks at internationally established conferences in the last ten years.