Nanocatalysis, which combines the design of heterogeneous catalysts (monodispersity, shape control, presence of ligands) with the monitoring of their surface activity using new microscopic and spectroscopic methods, has recently emerged as a major new field for the rational design of improved catalysts. Provided that understanding at the atomic level reactive processes that occur on their surface allows the fine-tuning of nanocatalysts, first-principle calculations can guide the conception of nanocatalysts, both in terms of activity and selectivity.1 Here we show a relevant theoretical descriptor for adsorption strength based on the d-band center model of Hammer and N�rskov.2Such model is in close relation with frontier molecular orbital theory, one cornerstone of rational chemical synthesis. It explains not only the adsorption energy of hydrides on a large number of sites at the surface of Ru55 clusters, but also preliminary calculations of the coordination strength of PH3, CO and CH3 ligands. This conceptual DFT approach could be a useful guide to design efficient nanocatalysts with sites having a specific activity. The resulting atomic d-band center descriptor for reactivity at the surface of NPs is depicted as a map which gives a straightforward point of view of possible reactivity spots. A trustworthiness index of this descriptor will also be shown.[1] Gerber, I. C. and Poteau, R., Theoretical nanocatalysis: where are we now? in Nanomaterials in catalysis, Serp, P. and Philippot, K. (eds.) Wiley-VCH, 2013[2] Hammer, B. and N�rskov, J. K., Electronic factors determining the reactivity of metal surfaces, Surf. Sci., 1995, 343  , 211-220

First principle-based tool for understanding the adsorption preference of hydrides on a Ru<sub>55</sub> nanocluster and beyond

245th National Meeting (2013)

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First principle-based tool for understanding the adsorption preference of hydrides on a Ru55 nanocluster and beyond

First principle-based tool for understanding the adsorption preference of hydrides on a Ru₅₅ nanocluster and beyond