Density functional study of elemental mercury adsorption on surfactants
Document Type
Article
Publication Date
3-2011
Department
Department of Materials Science and Engineering
Abstract
Adsorption of elemental mercury on various surfactants was calculated by the DFT/B3LYP method. Mulliken charge analysis was employed to reveal the interaction mechanisms. The results showed that uncharged surfactants have negligible ability to attract mercury, while ionized surfactants presented much stronger interactions. Charge analysis showed that oxidized mercury received significant electrons transferred from the functional groups of the surfactants. A mechanism has been proposed that ionization of these surfactants is required to have significant adsorption of mercury, as supported by experimental observations.
Publication Title
Fuel
Recommended Citation
Sun, X.,
Hwang, J.,
&
Xie, S.
(2011).
Density functional study of elemental mercury adsorption on surfactants.
Fuel,
90(3), 1061-1068.
http://doi.org/10.1016/j.fuel.2010.10.043
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6449
