December 8, 2021

Renata Sechi – ESR 5

Renata Sechi was born in Italy in 1996. She studied both Bachelor’s and Master’s in Physics at the Free University Berlin, in Germany. She graduated in 2021 with the Master’s thesis: “Unravelling the kinetics of time-resolved spectra by Matrix-Factorization without separability assumption and by Markov State Modeling with PCCA+ projection”.  During her studies, she worked as student assistant in the Computational Molecular Design group at Zuse Institute Berlin. The interdisciplinary environment of Mathematicians, Engineers and Chemists at Zuse was a great opportunity to deepen her knowledge in Numerical Analysis and to awake interest for Chemistry.  She is specialized in molecular simulations (MM & QM), Koopman infinitesimal-generator theory and analysis of time-resolved spectra.

Research Project
Theoretical modelling and computational screening of cluster reactions for CO2 electro-reduction

During my research for the Catchy project, I will work at Furukawa Electric Institute of Technology in Budapest and be enrolled in the George Olah Doctoral school at BME. My supervisors will be Prof. Tibor Hölztl and my co-supervisor Prof. Nyulaszi. My project aims to simulate bimetallic clusters (for example Zn doped CuO, Ni-Ga complexes) in gas phase and on surfaces by DFT, grand-canonical DFT, molecular dynamics, in order to model an electro-catalytic reaction environment. The objective of these computational studies is to derive the cluster structures in different environments, to understand the reaction mechanisms, and to identify how effective the cluster can be in their catalyst function.