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CSC@Lunch Seminar Series

We share a weekly seminar series with the Warwick Centre for Predictive Modelling (WCPM). Seminars are held from 1-2 pm on Mondays during the university term. Nominations for speakers are welcome. Please contact James Kermode or Peter Brommer with suggestions.

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Mon 24 Jun, '19
Francesca Baletto (KCL)
PS0.17 Physical Sciences

Size and shape dependence of activity of metallic nanoparticles

In this talk I will present the implementation of a novel multiscale approach to predict on-the-fly how isomer fluxionality of metallic nanoparticles affect their catalytic properties. We adapt a version of the computational hydrogen electrode model to take full benefit of nanogenomics - an unique classification of the adsorption sites based on a geometrical descriptor. This approach allows a fast high-throughput analysis of the catalytic properties of several isomers and of different samples at finite temperature over a wide size range.
With a focus on Pt-nanoparticles for the electrochemical reduction of molecular oxygen, we show that the morphological control of individual nanoparticles is mandatory, up to diameters of 5 nm, at least. Surprisingly, spherical but amorphous isomers are found to be the most active above 3 nm, while defected and concave polyhedra activity peaks around 2-3 nm. Furthermore, we show that the activity of size-selected samples can be explained as a function of the distribution of isomers within the specimen, opening a new strategy of design metallic electrodes