Quantum chemical simulation of the C-C bond cleavage in a propionic acid molecule on small palladium clusters
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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.
Key wordsdensity functional theory PBE functional palladium clusters deoxygenation of carboxylic acids C-C bond cleavage
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