Green chemistry is the design of chemical processes that eliminate, reduce or contain the generation of hazardous substances. We are focusing on arsenic and mercury, and on reactions of ozone, peroxides, and nitrogen oxides. These species are relevant to water quality, air quality, and tropospheric chemistry.
- We are examining the binding of arsenic to various organic and inorganic ligands (with Hind Al-Abadleh, WLU). The biotransformation of organic arsenic to inorganic arsenic under anaerobic conditions may pose a significant environmental risk. For example, it is known that the organoarsenical roxarsone (which is used as a feed additive) can be converted to As(V) which is both more toxic and more water soluble.
- We are examining the geometries and frequencies of hydrated dimethylarsinic acid (DMA)-iron oxide clusters using density functional theory (with Hind Al-Abadleh, WLU). Our results indicate the simultaneous formation of inner- and outer-sphere complexes with distinct spectral features.
- We are examining properties of selected aromatic molecules of interest to hetrogeneous photochemistry in atmospheric aerosols usingtime dependent density functional theory(with Hind Al-Abadleh, WLU). Electronic absorption spectra are calculated using explicit water molecules and an implicit solvation model and we find good agreement with experimental results.
- We have examined the oxidation of elemental mercury using pulsed corona discharge (PCD)(with D. N. Shin, Research Institute of Industrial Science and Technology, Korea). Coal-fired power plants are the main anthropomorphic source of Hg(0) which is subsequently converted into highly toxic methyl mercury species via natural processes. PCD is a promising approach to control SOx, NOx and HCl in flue gasses and concurrent PCD control of Hg(0) would therefore be a highly desirable process.
- We have examined the reaction of CH2OH with NO (with D. N. Shin, Research Institute of Industrial Science and Technology, Korea). We have characterized a new reaction pathway which leads to formation of n-hydroxyformamide as an isocyanic acid precursor.
- We have examined the reaction of O3 with alkenes (with Wai-To Chan, PDF). We have ascertained the reliability of quantum chemical calculations for the ozonolysis of ethene and propene.