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Utah's Foremost Platform for Undergraduate Research Presentation
2015 Abstracts

Purification of Air Using Molecular Modeling and Photocatalytic Nano-Materials

Nandini Deo, University of Utah

Engineering

Air quality in the United States has come under scrutiny in recent years. Many pollutants are trapped in the air we breathe in the form of photochemical smog. The aim of this research is to aid the breakdown of these pollutants. Peroxyacetyl Nitrate (PAN) is a predominant smog species; the research conducted aims to decompose this molecule and capture the resulting particles using the photocatalytic properties of Titanium Dioxide Nano tubes. The research conducted thus far has focused on the following questions:What molecules does the thermal decomposition of PAN produce? Is there a metal substrate to attach to TiO2 Nano-materials that aids the breakdown of PAN and its decomposition products? Can a sustainable process/device be identified to functionalize these materials? Literature research shows that PAN thermally decomposes into CO_2, NO_2, methyl nitrate, and formaldehyde. Methyl Nitrate and CO_2 may be eliminated using specific experimental conditions. Hence, it can be determined that the substrate attached to TiO2 must decompose PAN, NO_2 and formaldehyde. Using the molecular modeling programs Avogadro and MOPAC, 50 metals were optimized in relation to Formaldehyde, NO_2, and PAN. To find each metal’s reactivity to each target compound, HOMO/LUMO (Highest Occupied Molecular Orbital/Lowest Occupied Molecular Orbital) energies were calculated and used to find the common reactive metals between the target compounds: Cobalt, Silver, Iridium, and Niobium. To test whether the most complex product of the PAN decomposition (Formaldehyde) will break down, a device was created using a 3-D printer and Cobalt functionalized nanotubes. Pure formaldehyde, a blank sample (no tubes), and a sample with functionalized tubes were run through the device in the form of vapor, in front of a solar simulator. The captured vapor’s GC/MS results show an almost complete breakdown of Formaldehyde with the use of the device containing the functionalized tubes.