Density Functional Theory simulations including dispersion provide a detailed atomistic model for understanding of synthesis-structure relationships in the study of material sciences and catalysis.[1, 2] We have investigated the atomic structure of the NanoSelectTM catalysts and deriving selectivity descriptors which can be generalized to other ligand-modified palladium catalysts. These results lead to an improved understanding of the performance of colloidal nanoparticles in alkyne hydrogenation, opening new pathways for the design of highly selective catalysts with tailored properties.[3] [1] Gomez-Grana, S.; Goris, B.; Altantzis, T.; Fernandez-Lopez, C.; Carbo-Argibay, E.; Guerrero-Martinez, A.; Almora-Barrios, N.; Lopez, N.; Pastoriza-Santos, I.; Perez-Juste, J.; Bals, S.; Van Tendeloo, G.; Liz-Marzan, L. M., J. Phys. Chem. Lett. 2013, 4 (13), 2209-2216. [2] Almora-Barrios, N.; Novell-Leruth, G.; Whiting, P.; Liz-Marzán, L. M.; López, N., Nano Lett. 2014, 14 (2), 871-875. [3] Vilé, G.; Almora-Barrios, N.; Mitchell, S.; López, N.; Pérez-Ramírez, J., Chem. Eur. J. 2014, 20 (20), 5926-5937.

Theoretical description of architectures of nanoparticles

249th National Meeting (2015)

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