A Computational Study of the Interaction of Harmful Organic Compounds with Functionalized Graphene –Towards the Design of Effective Graphene-based Sensors
Haiying He and Stan Zygmunt
Arts and Sciences
Department of Physics and Astronomy
Some small organic compounds used in industry can be a major environmental and health hazard if accidentally released into the environment. As a result, effectively detecting these compounds in the environment (primarily aqueous solution) is very important for clean-up efforts. Graphene and graphene oxide can be potentially used for artificial sensors to detect chemicals at very low concentrations. This is done by adding functional groups to graphene that will interact with the chemicals, since different compounds will interact in unique ways. The goal of our research is to unravel the dependence of interaction on the functional groups on graphene by computational modeling and simulation based on first-principles methods. Thereby we may provide theoretical guidelines to our experimental collaborators to construct graphene-based sensors capable of detecting these chemicals as well as many others. We have investigated the interaction of functionalized graphene with four organic molecules (4-methylcyclohexane methanol, 1-phenoxy-2-propanol, 4-nitrobenzenethiol, and 4-aminobenzenethiol) using density functional theory (DFT). For each compound interacting with each functional group on graphene, different configurations were explored in order to determine the lowest-energy configuration. Eventually we hope to use this information to propose possible designs for the sensors. Thus far we have found the optimal configurations for these molecules with hydroxyl and epoxy group functionalized graphene as well as the pristine graphene. These results will be compared as a first step in assessing the feasibility of graphene-based sensors.
Morrissey, Christopher C.; Eissner, Jordan; and Elizabeth, Nimma, "A Computational Study of the Interaction of Harmful Organic Compounds with Functionalized Graphene –Towards the Design of Effective Graphene-based Sensors" (2016). Symposium on Undergraduate Research and Creative Expression (SOURCE). 511.