Hollow nano-CaCO3's VOC sensing properties: A DFT calculation and experimental assessments

Air is the most critical and necessary for life, and air quality significantly impacts people's health. Both indoor and outdoor pollution frequently contain volatile organic compounds (VOCs). Such contaminants provide immediate or long-term health risks to the living system. The present study investigates sorption characteristics of VOCs on hollow nano calcite (CaCO₃) particles with 250 nm and 40 nm pore sizes to remove from the air ambient using the quartz crystal microbalance (QCM) technique at room temperature both experimentally and theoretically. The results were supported by density functional theory (DFT), and adsorption-desorption characteristics were studied with Langmuir adsorption isotherms. The QCM measurements showed a stable signal without having hysteresis, and the response of polar VOCs on hollow nano-CaCO₃ particles such as ethanol, propanol, and humidity with higher polarity was less compared to solvents such as chloroform and dichloromethane, which revealed that the surfaces of CaCO₃ particles have mostly non-polar properties. CaCO₃ surface and VOC molecule interactions overlap with the Langmuir model. With DFT calculations, VOC and water molecule adsorption changes the CaCO₃ E_gap. Our findings show that the ΔE_gap values increase as chloroform > dichloromethane > propanol > ethanol > water. This order suggests that the sensing response of the hollow CaCO₃ structure is linearly proportional to the adsorption energies of VOC and water. The linear adsorption characteristics, high sensing response, and short recovery time illustrated that the newly synthesized nano-CaCO₃ could be implemented as a new VOC adsorbent material for health, environmental sustainability, and in vitro microbiome cultures.