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Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol

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Abstract

Catalytic decomposition of ethylene glycol on the Pt13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, it is the smallest oxygenate with a 1 : 1 carbon to oxygen ratio and it contains the C–H, O–H, C–C, and C–O bonds also present in biomass. Density functional theory calculations were employed for predictions of reaction pathways for C–H, O–H, C–C and C–O cleavages, and Brønsted–Evans–Polanyi relationships were established between the final state and the transition state for all mechanisms. The results show that Pt13 catalyzes the cleavage reactions of ethylene glycol more favourably than a Pt surface. The flexibility of Pt13 clusters during the reactions is the key factor in reducing the activation barrier. Overall, the results demonstrate that ethylene glycol and thus biomass can be efficiently converted into hydrogen using platinum nanoclusters as catalysts.

Graphical abstract: Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol

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Publication details

The article was received on 04 Jul 2017, accepted on 29 Sep 2017 and first published on 29 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP04485B
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol

    M. Mahmoodinia, T. T. Trinh, P. Åstrand and K. Tran, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP04485B

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