Abstract：
:Phosphonate compounds are used in a wide variety of industrial and agricultural applications, and are commonly found in surface and ground waters. Adsorption to ferric hydroxide can have a significant effect on the transport and fate of phosphonate compounds in the environment. This research used density functional theory modeling to investigate the adsorption mechanisms of nitrilotris(methylenephosphonic acid) (NTMP) on ferric hydroxide. Standard Gibbs free energies of reaction (ΔGro) and reaction activation barriers (Ea) were calculated for different possible adsorption mechanisms. Physical adsorption of NTMP to ferric hydroxide was promoted by negative charge assisted hydrogen bonding, and had ΔGro ranging from -2.7 to -7.4 kcal/mol. NTMP was found to form three different types of inner sphere complexes, monodentate, bidentate mononuclear and bidentate binuclear. For the monodentate complexes, ΔGro ranged from -8.0 to -13.7 kcal/mol, for the bidentate complexes ΔGro ranged from -15.3 to -28.9 kcal/mol. Complexation with Ca2+ decreased the energy for physical adsorption but increased the binding energies for mono- and bidentate complexes. Complexation with Ca2+ also allowed formation of a tridentate ternary surface complex, whereby the Ca2+ ion formed a bridge between three FeO- and three PO- groups. Physical adsorption had Ea = 0, but mono- and bidentate complex formation had Ea values ranging from 36 to 53 kcal/mol. Formation of tridentate ternary surface complexes involving Ca2+ had the lowest activation barriers of 8 and 10 kcal/mol. The different activation barriers for different modes of adsorption may explain previous experimental observations of unusual kinetic behavior for adsorption and desorption of NTMP.
journal_name
Chemospherejournal_title
Chemosphereauthors
Martínez RJ,Farrell Jdoi
10.1016/j.chemosphere.2017.02.015subject
Has Abstractpub_date
2017-05-01 00:00:00pages
490-496eissn
0045-6535issn
1879-1298pii
S0045-6535(17)30193-5journal_volume
175pub_type
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