Hyper-Cross-Linked Polystyrene as a Stabilizing Medium for Small Metal Clusters

Among different polymers nanostructured cross-linked aromatics have the greatest potential as catalytic supports due to their exceptional thermal and chemical stability and preservation of the active phase morphology. This work studies the ability of hyper-cross-linked polystyrene (HPS) to stabilize small Pd-n and Pt-n (n = 4 or 9) clusters. Unrestricted DFT calculations were carried out for benzene (BZ) adsorption at the BP level of theory using triple-zeta basis sets. The adsorption of BZ rings (stepwise from one to four) was found to result in noticeable gain in energy and stabilization of resulting adsorption complexes. Moreover, the interaction of metal clusters with HPS micropores was also addressed. For the first time, the incorporation of small clusters in the HPS structure was shown to influences its geometry resulting in the stabilization of polymer due to its partial relaxation.

Automated summary

This study demonstrates the excellent stability of hyper-cross-linked polystyrene (HPS) in stabilizing small Pd-n and Pt-n clusters. The adsorption of benzene rings results in noticeable energy gain and stabilization of the adsorption complexes. Additionally, the interaction between metal clusters and HPS micropores plays a crucial role in the stabilization of the polymer structure.