Environmental Science & Technology · 2015 · 51 citations · 35 references
Natural SciencesChemistryToxicologyEnvironmental ToxicologySurface ChemistrySurface ScienceChemical OxidationChemical SafetyOrganic PollutantsSurface OxidationAdvanced Oxidation Of Organic PollutantsChlorinated SolventsChlorophenol PrecursorsDioxin FormationDioxinsOxidationPartial OxidationSurface Chemistry Of Oxidation
This contribution studies partial oxidation of 2-chlorophenol on surfaces of neat silica at temperatures of 250, 350, and 400 °C; i.e., temperatures that frequently lead to catalytic formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/Fs) from their precursors. We have identified 2,6-dichlorophenol (2,6-DCPh), 2,4-dichlorophenol (2,4-DCPh), and 2,4,6-trichlorophenol (2,4,6-TriCPh), but have detected no chlorinated benzenes (CBzs). The detected chlorinated and nonchlorinated DD/Fs comprise dibenzo-p-dioxin (DD), 1- and 2-monochlorodibenzo-p-dioxin (1-, 2-MCDD), 1,6-, 1,9-, 1,3-dichlorodibenzo-p-dioxin (1,6-, 1,9-, 1,3-DCDD), 4-monochlorodibenzofuran (4-MCDF), and 4,6-dichlorodibenzofuran (4,6-DCDF) at the reaction temperatures of 350 and 400 °C. However, at a lower reaction temperature, 250 °C, we have detected no PCDD/Fs. We have demonstrated that neat silica surfaces catalyze the generation of PCDD/Fs from chlorophenols at the upper range of the catalytic formation temperature of PCDD/F. The present finding proves the generation of PCDD/Fs on particles of fly ash, even in the absence of transition metals.
35
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
From molecules to solids with the DMol3 approach
B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text
Natural Sciences, Chemistry, Physics +12
Yan Zhao, Nathan E. Schultz, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2006 · 3.7K citations