December 8, 2021

Bárbara Zamora Yusti – ESR 6

Bárbara Zamora Yusti was born in Popayán (Colombia) in 1994. She completed her bachelor’s in Chemistry at Universidad del Valle, Cali (2015-2020) where she joined the Quantum Chemistry Group to study the characterization of the continuous transition from atomic to molecular shape in the three-body Coulomb system. In 2020, she started her master studies in Synthesis, Catalysis, and Molecular Design at the University Rovira I Virgili (URV) in Tarragona, Spain. During her master’s, she joined the URV’s Quantum Chemistry Group to work in computational photochemistry of diarylethenes.

Research Project
DFT-based theoretical modelling of the catalytic activity of deposited clusters

My research project aims at investigating the structure and thermal CO2 hydrogenation reactivity of post-transition metal clusters with the use of Density functional theory (DFT) simulations. Ultimately, the computational studies will help to elucidate the thermal catalytic reaction mechanism of such clusters and to study the surface effects on the clusters’ reactivity. I will be enrolled as a Ph.D. student at the George Olah Doctoral school at BME , under the supervision of Prof.  László Nyulászi and co-supervision of Prof. Tibor Höltzl. Three secondments are foreseen; I will learn catalysts modelling at realistic conditions and I will get an insight into the experimental work using TPD and IR spectroscopy of cluster-molecule complexes.