Predicting catalyst-support interactions between metal nanoparticles and amorphous silica supports

- A method for rapidly estimating metal nanoparticle-support interactions is proposed.
- The method gives estimates of the adhesion energy and charge on the nanoparticle.
- The energies and charges depend linearly on the number of metal-silica bonds formed.
- Discrete element method simulations can be used to quickly estimate the number of bonds.

Metal-support interactions significantly affect the stability and activity of supported catalytic nanoparticles (NPs), yet there is no simple and reliable method for estimating NP-support interactions, especially for amorphous supports. We present an approach for rapid prediction of catalyst-support interactions between Pt NPs and amorphous silica supports for NPs of various sizes and shapes. We use density functional theory calculations of 13 atom Pt clusters on model amorphous silica supports to determine linear correlations relating catalyst properties to NP-support interactions. We show that these correlations can be combined with fast discrete element method simulations to predict adhesion energy and NP net charge for NPs of larger sizes and different shapes. Furthermore, we demonstrate that this approach can be successfully transferred to Pd, Au, Ni, and Fe NPs. This approach can be used to quickly screen stability and net charge transfer and leads to a better fundamental understanding of catalyst-support interactions.

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