Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

Abstract

International audienc

Tetrafluoroborate and Hexafluorophosphate Ions are not Interchangeable: A Density Functional Theory Comparison of Hydrogen Bonding

“…Among the four schemes, CHELPG gave values most consistent with those reported in the literature ,. The CHELPG charges were calculated based on electrostatic potential (ESP) maps and produced by fitting the points around the molecule to provide reasonable atomic partial charges . The calculated and literature values are presented in Table .…”

Experimental and DFT calculation study of interaction between silver nanoparticle and 1-butyl-3-methyl imidazolium tetrafluoroborate ionic liquid

“…The 850 cm À1 peak in pure IL shifts to 833 cm À1 (red shift) for AgNPs synthesized in IL. Other peak at 1062 cm À1 in pure IL gets red shifted to1028 cm À1 in Ag-bmimBF4.Obtained product was further characterized by 1 H(Figure S1a, b) and 13 C NMR spectra (Figure S2). No shift in NMR peaks could be observed when a comparison was made between the spectrums of pure IL (Figure S3a, b for 1 H NMR and S4a & S4b for 13 C NMR) and AgNPs prepared in same IL.…”

“…Other peak at 1062 cm À1 in pure IL gets red shifted to1028 cm À1 in Ag-bmimBF4.Obtained product was further characterized by 1 H(Figure S1a, b) and 13 C NMR spectra (Figure S2). No shift in NMR peaks could be observed when a comparison was made between the spectrums of pure IL (Figure S3a, b for 1 H NMR and S4a & S4b for 13 C NMR) and AgNPs prepared in same IL. This confirms that Ag cluster is surrounded only by anions but not by cations, as reported earlier also [28,29].…”

“…Imidazolium based ionic liquids with stable anions e.g., tetrafluoroborate are the best materials for synthesis of NPs because of its stability and basic properties of the bmimBF4 [11]. Many reports are available explaining the synthesis of different NPs in ILs containing BF4 anion [6,12,13] NP shape and size vary deeply with the amount of IL used, type of IL used as well as trace amount of impurities and water present in ILs [6,13].…”

Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles

“…Heinz and co-workers systematically evaluated abstraction energies of Pd atoms from Pd NPs containing up to 1000 atoms. 137 Zvereva and co-workers found that ILs stabilised Pd clusters through strong polarization interactions, 175 and they further demonstrated that the leaching of Pd atoms can occur via ionic [PdX] species rather than via "naked" atoms. 176 Catalytic ensembles involving molecular and surface active species are indeed dynamic, 177 and both homogeneous and heterogeneous cycles can co-exist via oxidative leaching and deposition processes.…”