نتایج جستجو برای: cu ii surface dft slab method
تعداد نتایج: 2734505 فیلتر نتایج به سال:
salicylic acid-formaldehyde-m-cresol (sfm) terpolymer had been synthesized in dmf media by conventional method. the resulting resin had been characterized by ftir spectra, elemental and thermogravimetric analyses. the morphology of sfm resin had been studied by sem and optical photograph. various parameters like rate of equilibration, effect of ph on ion exchange capacity and effect of concentr...
The interaction between some heavy metal ions such as of Pb(II), Cd(II) and Cu(II) ions from aqueous solution adsorbed by single walled carbon nanotube (SWCNTs) and carboxylate group functionalized single walled carbon nanotube (SWCNT-COOH) surfaces were studied by atomic absorption spectroscopy. The effect of contact time, pH, initial concentration of ion, ionic strength and temperature on the...
Four new [NiH2L](ClO4)2 (1), [CuH2L](ClO4)2 (2), [MnH2L](ClO4)2 (3) and [CdH2L](ClO4)2 (4), complexes were prepared by the reaction of a new Schiff base ligand and Cu(II), Ni(II), Mn (II) and Zn (II) metal ions in equemolar ratios. The ligand, H2L was synthesized by reaction of 1, 4- bis (2- formylphenyl) piperazine and ethanol amine and characterized with IR and 1H,13C NMR spectroscopy. All co...
A Ni-Cu ion exchange has been observed for (5,15-dibromo-10,20-diphenylporphyrinato)nickel(II) (NiDBrDPP) and (5,10,15,20-tetrakis(4-bromophenyl)porphyrinato)nickel(II) (NiTBrPP) on Cu(111). The ion exchange proceeds at a faster rate for the NiDBrDPP/Cu(111) system compared to NiTBrPP/Cu(111). This is explained in terms of the macrocycle-substrate distance and the distortions that occur when th...
This computational study is motivated by the apparent conflict between an experiment on dissociation of H2 and D2 on Pt~111!, which suggests a rather corrugated potential energy surface ~PES! for the H2/Pt~111! system, and an experiment showing only weak nonzero-order diffraction of HD scattering from Pt~111!. In the calculations we have used density functional theory ~DFT! within the generaliz...
Developing the high-efficient and green synthetic method for chiral amino alcohols is an intriguing target. We have developed the Mg(2+)-doped Cu/ZnO/Al2O3 catalyst for hydrogenation of L-phenylalanine methyl ester to chiral L-phenylalaninol without racemization. The effect of different L-phenylalanine esters on this title reaction was studied, verifying that Cu/ZnO/Al2O3 is an excellent cataly...
A new metal-free macrocyclic Schiff base ligand bearing two metal cavities incorporated with sets of N3O2 donor atoms derived from 2, 6-diaminopyridine and isatine was synthesized. The used to prepare homo hetero binuclear complexes Ni (II), Cu ZrO (II) Ba ions. were characterized using Fourier transform infrared (FT-IR), UV–vis, mass spectroscopy, elemental analysis (CHN), thermo gravimetric (...
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