Persistent organic pollutants (POPs) have adverse effects on the human health and ecosystem functioning. Graphene oxide (GO) has been developed to remove trace levels of POPs from wastewater samples. However, many questions involved in these processes are still unresolved (e.g., the role of π-π interaction, the effect of GO on the degradation of POPs, and so on). Revealing the microscopic interactions between GO and POPs is of benefit to resolve these questions. In the present study, a quantum chemical calculation was used to calculate the molecular doping and adsorption energy between eight representative POPs and GO. The influences of GO on the thermodynamic parameters, such as the Gibbs free energy and the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, were also reported. We found the molecular doping is dependent on the species of POPs. The adsorption energy of the majority of POPs on GO is between 7 and 8 kJ/mol. Consequently, the GO may make degradation of POPs in wastewater more productive and lead to a change of kinetics of the degradation of POPs.
Keywords: adsorption energy; graphene oxide; molecular doping; persistent organic pollutants; quantum chemical calculation.