Publication date: 6th November 2020
We present a novel multiscale numerical approach to estimate in an efficient, accurate, and high-throughput fashion the current density and mass activity of individual Pt nanoparticles as well as morphologically diverse but size-selected samples for Oxygen Reduction. In this newly developed framework we adapt the computational hydrogen electrode model to forecast currents from reactions taking place at any active site, by means of a statistical learning approach and a geometrical descriptor that bridges the active site topological and catalytic properties.
By exploiting the above framework we then propose specific design rules of Pt-nanoparticles for the electrochemical reduction of molecular oxygen identifying the size-range up to 5.5 nm as the one where structural effects are fundamental and can not be neglected. We confirm the peak of the activity of defected and concave polyhedra at 2-3 nm whilst spherical but amorphous isomers are the most active between 3-5 nm, with a large mass activity, 2.7 A/mg. Finally, we discuss possible discrepancies in the experimentally measured mass activity of size-selected samples in terms of the different distributions of Pt-isomers in each specimen.
The extension of our model to other electrochemical reactions will be also discussed if time allows.
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