Calculation of hydration enthalpies of aqueous transition metal cations using two coordination shells and central ion substitution

Equilibrium and Kinetic Analysis for Cu2 and Ni2Adsorption Onto Na-Mordenite

“…It should be noted that the order of q m for Cu 2+ and Ni 2+ do not follow the sequence of Langmuir affinity constant, b. This is in agreement with the results derived by Lv et al [16].…”

Modelling of the initial stages of the electropolymerization mechanism of o-phenylenediamine

“…Note that, on the basis of the results available in the literature a reasonable guess of the ''sensitivity'' of E 0 values obtained by theoretical calculations can be estimated to be comprised, in a conservative way, in the ± 0.10 V, even if the ordering of the E 0 values relevant to the different redox couples is expected to be correct [25]. The inclusion of one or two explicit shells of discrete solvent molecules are requested to reach a precision in theoretical calculations comparable to the experimental sensitivity, i.e., ± 0.01 V accuracy.…”

“…The inclusion of one or two explicit shells of discrete solvent molecules are requested to reach a precision in theoretical calculations comparable to the experimental sensitivity, i.e., ± 0.01 V accuracy. This result can be pursued within the so-called ''supermolecule approach'', where solvent effects are calculated including a solute molecule surrounded by one or two solvent shells within a continuum solvent cavity [25].…”

Selectivity in the heavy metal removal by exopolysaccharide-producing cyanobacteria

“…Indeed, according to the values of electronegativity of the three‐metals, namely 1·91, 1·90 and 1·66 (Pauling scale) for Ni, Cu and Cr, respectively, the affinities should have followed the order Ni > Cu > Cr. However, it is known that Ni 2+ in water generates very stable aqueous complexes (Uudsemaa and Tamm 2004; Tangkawanit et al. 2005), and thus it probably became poorly exchangeable with the protons bound to the active sites of the biosorbent.…”