Supporting Information Propane s-Complexes on PdO(101): Spectroscopic Evidence of the Selective Coordination and Activation of Primary C H Bonds
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Pathways for C-H bond cleavage of propane σ-complexes on PdO(101).
We used dispersion-corrected density functional theory (DFT-D3) calculations to investigate the initial C-H bond cleavage of propane σ-complexes adsorbed on the PdO(101) surface. The calculations predict that propane molecules adsorbed in η(1) configurations can undergo facile C-H bond cleavage on PdO(101), where the energy barrier for C-H bond activation is lower than that for desorption for e...
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تاریخ انتشار 2015