Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO2 Surfaces

LB Huang and ES Frank and M Shrestha and S Riahi and DJ Tobias and VH Grassian, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 55, 6623-6630 (2021).

DOI: 10.1021/acs.est.1c00067

Oxygenated organic compounds (OOCs) are widely found in indoor environments and come from either the direct emissions from indoor activities or the subsequent oxidation of nonoxygenated OCs. Adsorption and partitioning of OCs on surfaces are significant processes in indoor chemistry, yet these interactions specifically involving OOCs are still poorly understood. In this study, we investigate the interactions of three prevalent indoor OOCs (dihydromyrcenol, a-terpineol, and linalool) on an indoor surface proxy (hydroxylated SiO2) by combining vibrational spectroscopy with ab initio molecular dynamics simulations. The adsorption of these compounds on the SiO2 surface is driven by pi hydrogen bonding and O-H hydrogen bonding interactions, with O-H hydrogen bonding interactions being stronger. The results of kinetic measurements suggest that indoor surfaces play a significant role in the removal of these OOCs, especially under moderate and low air exchange. Additionally, indoor surfaces can also serve as a reservoir of OOCs due to their much slower desorption kinetics when compared to other indoor relevant organic compounds such as limonene. Overall, the results gleaned by experiment and theoretical simulations provide a molecular representation of the interaction of OOCs on indoor relevant surfaces as well as implications of these interactions for indoor air chemistry.

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