Who: Francesca Baletto, King's College London, UK
Place: Online Seminar, Donostia International Physics Center
Date: Friday, 26 March 2021, 12:00
We present a multiscale numerical approach, named nanoCHE, to calculate in a fast and high-throughput fashion the current density and mass activity of individual isomers as well as to predict the activity of morphologically diverse but size-selected samples. From a structure-activity relationship based on a geometrical descriptor, which is able to distinguish and classified different isomers, Fig 1 depicts a 1-to-1 correspondence between isomers and activity. We apply this method to discuss the oxygen reduction activity of 1-3 nm Pt nanoparticles and nanosamples1, both in the gas-phase and supported onto a MgO substrate2 as the latter can induced different structural rearrangements. We further discuss the extension of such multiscale approach to Cu nanoparticles and their ability in catalyzing CO2 into methane3. In the latter, we discuss the effect of different formation processes likely to occur in inter-gas aggregation sources.
1. K. Rossi et al., ACS Cat. 10 (2020) 3911
2. K. Rossi et al., ChemPhysChem 20 (2019) 3037
3. E. Gazzarrini et al. Nanoscale 2021 (accepted)
Host: Ricardo Diez Muino