Graph-based analysis of ethylene glycol decomposition on a palladium cluster

Cortese, Remedios, Schimmenti, Roberto, Ferrante, Francesco, Prestianni, Antonio, Decarolis, Donato and Duca, Dario 2017. Graph-based analysis of ethylene glycol decomposition on a palladium cluster. Journal of Physical Chemistry C 121 (25) , pp. 13606-13616. 10.1021/acs.jpcc.7b00850

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Abstract

The ethylene glycol, CH2OH–CH2OH, decomposition mechanism, occurring on a subnanometric palladium cluster shaped by 12 atoms, was investigated by means of density functional theory. Different reaction routes were identified leading to H2 and CO. The whole reaction network was analyzed, framing the results within the graph theory. The possible decomposition pathways were discussed and compared, allowing one to draw a whole picture of all the parallel, possibly competitive, routes that starting from CH2OH–CH2OH originate H2 and CO

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	American Chemical Society
ISSN:	1932-7447
Date of First Compliant Deposit:	30 May 2019
Date of Acceptance:	31 May 2017
Last Modified:	18 Nov 2024 11:45
URI:	https://orca.cardiff.ac.uk/id/eprint/122973

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