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J Phys Chem Lett ; 8(15): 3452-3456, 2017 Aug 03.
Artigo em Inglês | MEDLINE | ID: mdl-28692296

RESUMO

Molecular dynamics simulations and DFT calculations suggest that leaching of palladium species from Pd nanoparticles in ionic liquids does not involve "naked" Pd(0) atoms or neutral ArPdX species formed by oxidative addition of arylhalides. Instead, the ionic liquid contributes largely to leaching of ionic PdX- or PdAr+ species.

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