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

Alexey V Bykov1, Galina N Demidenko1, Linda Zh Nikoshvili1

  • 1Department of Biotechnology, Chemistry and Standardization, Tver State Technical University, A. Nikitina str. 22, 170026 Tver, Russia.

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|September 10, 2021
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Summary

Hyper-cross-linked polystyrene (HPS) effectively stabilizes small palladium and platinum clusters. Metal cluster incorporation enhances HPS stability by inducing polymer relaxation and preserving active phase morphology.

Keywords:
benzene adsorptionclustershyper-cross-linked polystyrenepalladiumplatinum

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Catalysis

Background:

  • Nanostructured cross-linked aromatic polymers offer superior thermal and chemical stability for catalytic supports.
  • Preserving the morphology of active catalytic phases is crucial for catalyst performance.
  • Hyper-cross-linked polystyrene (HPS) is a promising candidate for advanced catalytic applications.

Purpose of the Study:

  • To investigate the stabilization capability of HPS for small palladium (Pdn) and platinum (Ptn) clusters (n=4, 9).
  • To explore the interaction between metal clusters and HPS micropores.
  • To understand the influence of metal cluster incorporation on HPS structure and stability.

Main Methods:

  • Utilized unrestricted Density Functional Theory (DFT) calculations.
  • Employed the BP level of theory with triple-zeta basis sets.
  • Simulated benzene (BZ) adsorption on HPS to model interactions.

Main Results:

  • Stepwise adsorption of benzene rings onto HPS led to significant energy gains and stabilized adsorption complexes.
  • Incorporation of small Pdn and Ptn clusters into HPS micropores was studied.
  • Metal cluster incorporation induced geometric changes in HPS, leading to polymer stabilization via partial relaxation.

Conclusions:

  • HPS demonstrates significant potential for stabilizing small metal clusters, crucial for advanced catalyst design.
  • The interaction between metal clusters and HPS is favorable, contributing to the overall stability of the composite material.
  • This study provides novel insights into the structure-property relationships of metal-HPS composites for catalytic applications.