DFT studies on the distinct mechanisms of C–H activation and oxidation reactions mediated by mononuclear- and binuclear-palladium
Keyword(s):
A series of density functional theory calculations have been carried out to investigate the detailed mechanisms of C–H activation and oxidation reactions, and further to disclose the distinct effects of mononuclear- and binuclear-palladium on these reaction pathways.
2008 ◽
Vol 07
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pp. 505-515
2016 ◽
Vol 18
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pp. 25010-25021
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2015 ◽
Vol 49
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pp. 4209-4217
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Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence
2014 ◽
Vol 4
(11)
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pp. 4020-4035
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2015 ◽
Vol 3
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pp. 10720-10723
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2018 ◽
Vol 20
(4)
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pp. 2284-2295
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