(179h) Modeling Fermi Levels in Metal Functionalized TiO2 Sensors for Applications in Volatile Organic Biomarker Detection Associated with Pneumonia
AIChE Annual Meeting
2019 AIChE Annual Meeting
Topical Conference: Sensors
Poster Session: General Poster Session in Sensors
Monday, November 11, 2019 - 3:30pm to 5:00pm
A simplified version of the sensor system has been examined with various combinations of VOBs, metals, and voltages using modeling software that employs density function theory (DFT). DFT calculations were performed to determine the fermi level of TiO2 functionalized with a group of metals of including Co, Ni, Fe, and Cu. The fermi level was then determined for the selected system in the presence of an applied voltage and a known VOB. For a potential pneumonia breath sensor these VOBs included heptane, acrolein, and ethylbenzene. The more negative the fermi level became when the metal-functionalized titanium dioxide was in the presence of a particular VOB, the better the sensor was predicted to respond. Promising systems were then modeled to determine for selectivity by calculating the fermi level of the sensor in the presence of compounds commonly found in breath that are not indicative of the disease. The results from this study directly apply to the fabrication of a potential pneumonia breath sensor, but are also appropriate for a broad range of applications where volatile organic compound detection is needed.
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