Capturing and Sensing the Toxic Volatile Pollutants SO2, NO2, and O3 From Fireworks Using Modified Graphene Oxide – Insights from First Principle Calculations

Abstract

Despite the captivating and colorful fireworks displays in the sky, their immediate emissions significantly contribute to airborne pollutants in the troposphere, particularly trace metals and carbonaceous species in size-segregated aerosols. These pollutants release harmful gases like SO₂, NO₂, and O₃, which pose serious health risks. Therefore, tracing and trapping these toxic volatile pollutants (TVPs) is crucial for addressing air pollution concerns. Graphene oxide (GO), known for its advanced sensing capabilities, is an ideal material due to its oxygen functional groups, particularly hydroxyl (─OH) and epoxy groups (─O), which enhance its adsorption properties. This study investigates the adsorption behavior of ─O and ─OH functionalized GO toward common TVPs found in fireworks (SO₂, NO₂, and O₃) from a computational perspective. The most stable orientation with high adsorption energy has been determined through surface stability and electronic property analyses. Further investigation into charge density and transfer, electrical conductivity, and recovery time provides deeper insights into the material's effectiveness. This research emphasizes the importance of TVPs removal during festival emissions, highlighting the potential of GO for improving air quality control during such events.