| Title: | Hollow nano-CaCO3's VOC sensing properties: A DFT calculation and experimental assessments |
| Author(s): | Bayram A; Farzaneh A; Esrafili MD; Okur S; Ozdemir E; |
| Address: | "Material Science and Engineering, Katip Celebi University, Izmir, Turkey. Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran. Material Science and Engineering, Katip Celebi University, Izmir, Turkey. Electronic address: salih.okur@gmail.com. Department of Chemical Engineering, Izmir Institute of Technology, Izmir, 35430, Turkey. Electronic address: ekost4@gmail.com" |
| DOI: | 10.1016/j.chemosphere.2022.137334 |
| ISSN/ISBN: | 1879-1298 (Electronic) 0045-6535 (Linking) |
| Abstract: | "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 (CaCO(3)) 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-CaCO(3) 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 CaCO(3) particles have mostly non-polar properties. CaCO(3) surface and VOC molecule interactions overlap with the Langmuir model. With DFT calculations, VOC and water molecule adsorption changes the CaCO(3) E(gap). Our findings show that the DeltaE(gap) values increase as chloroform > dichloromethane > propanol > ethanol > water. This order suggests that the sensing response of the hollow CaCO(3) 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-CaCO(3) could be implemented as a new VOC adsorbent material for health, environmental sustainability, and in vitro microbiome cultures" |
| Keywords: | Humans *Volatile Organic Compounds/chemistry Density Functional Theory Chloroform Methylene Chloride Adsorption Water Propanols Langmuir adsorption isotherm Nano CaCO(3) Quartz crystal microbalance VOC adsorbents; |
| Notes: | "MedlineBayram, Abdullah Farzaneh, Amir Esrafili, Mehdi D Okur, Salih Ozdemir, Ekrem eng England 2022/11/26 Chemosphere. 2023 Feb; 313:137334. doi: 10.1016/j.chemosphere.2022.137334. Epub 2022 Nov 23" |
