Abstract
The C-C bond cleavage in a propionic acid molecule on the surface of Pd n clusters (n = 4, 6, 8, 9) was simulated by the density functional theory with the PBE functional. Energetically preferable states of the metal clusters were found. Activation parameters of the cleavage process were calculated. The influence of the cluster size and the accessibility of Pd atoms for coordination on the activation parameters was determined.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2585—2590, December, 2014.
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Shamsiev, R.S., Sokolov, I.E. & Flid, V.R. Quantum chemical simulation of the C-C bond cleavage in a propionic acid molecule on small palladium clusters. Russ Chem Bull 63, 2585–2590 (2014). https://doi.org/10.1007/s11172-014-0783-4
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DOI: https://doi.org/10.1007/s11172-014-0783-4