Toward robust computational electrochemical predicting the environmental fate of organic pollutants

摘要: A number of density functionals was utilized for the calculation electron attachment free energy nitrocompounds, quinones and azacyclic compounds. Different solvation models have been tested on difference in energies oxidized reduced forms nitrocompounds aqueous solution, acetonitrile, compounds dimethylformamide. Gas-phase evaluated at mPWB1K/tzvp level obtained using SMD model to compute neutral PCM(Pauling) anion-radical provide reasonable accuracy prediction energy, forms, as consequence yield reduction potentials good agreement with experimental data (mean absolute deviation is 0.15 V). It also found that SMD/M05-2X/tzvp method provides 0.12 V from values but cases this achieved due cancelation errors. To predict ability naturally occurred iron containing species respect organic pollutants we exploited within framework Pourbaix (Eh - pH) diagrams. We conclude surface-bound Fe(II) well certain Fe(II)aq are capable reducing a variety nitroaromatic compounds, novel high materials under basic conditions (pH > 8). At same time, zero-valent expected be active acidic conditions.