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.
Wendy Lee Queen, Jeremy Luterbacher, Emad Oveisi, Daniel Teav Sun, Shuliang Yang, Olga Trukhina, Vikram Vinayak Karve