Issue 42, 2017

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

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

Supplementary files

Article information

Article type
Paper
Submitted
04 Jul 2017
Accepted
29 Sep 2017
First published
29 Sep 2017

Phys. Chem. Chem. Phys., 2017,19, 28596-28603

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, 19, 28596 DOI: 10.1039/C7CP04485B

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