Born to be different: how structural changes affect catalytic activity
DIPC Seminars
- Speaker
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Francesca Baletto, King's College London, UK
- When
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2021/03/26
13:00 - Place
- Online Seminar, Donostia International Physics Center
- Add to calendar
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iCal
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.
References
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
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