Graph-Based Analysis Of Ethylene Glycol Decomposition On A Palladium Cluster

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 H-2 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 H-2 and CO.