4.8 Article

Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist?

Journal

ACS CATALYSIS
Volume 5, Issue 10, Pages 5719-5727

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b01513

Keywords

PtB clusters on magnesia; sintering; coking; alloying; density functional theory

Funding

  1. Air Force Office of Scientific Research under AFOSR BRI [FA9550-12-1-0481]
  2. Department of Energy's Office of Biological and Environmental Research

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Immobilized Pt clusters are interesting catalysts for dehydrogenation of alkanes. However, surface-deposited Pt clusters deactivate rapidly via sintering and coke deposition. The results reported here suggest that adding boron to oxide-supported Pt clusters could be a magic bullet against both means of deactivation. The model systems studied herein are pure and B-doped Pt clusters deposited on MgO(100). The nonstoichiometric boride cluster obtained via such alloying is found to anchor to the support via a covalent B-O bond, and the cluster-surface binding is much stronger than in the case of pure Pt clusters. Additionally, B introduces covalency to the intracluster bonding, leading to structural distortion and stabilization. The energy required to dissociate a Pt atom from a boride cluster is significantly larger than that of pure Pt clusters. These energetic arguments lead to the proposal that sintering via both Ostwald ripening and particle coalescence would be discouraged relative to pure Pt clusters. Finally, it is shown that the affinity to C also drops dramatically for borated clusters, discouraging coking and increasing the selectivity of potential cluster catalysts.

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