A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO2

TitleA molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO2
Publication TypeJournal Article
Year of Publication2019
AuthorsFang Y., Lakey P.SJ, Riahi S., McDonald A.T, Shrestha M., Tobias D.J, Shiraiwa M., Grassian VH
JournalChemical Science
Volume10
Pagination2906-2914
Date Published2019/03
Type of ArticleArticle
ISBN Number2041-6520
Accession NumberWOS:000461509800002
Keywordsacid; aerosol; air; chemistry; energies; heterogeneous reactions; oxide; ozone; particles; products
Abstract

Indoor surfaces are often coated with organic compounds yet a molecular understanding of what drives these interactions is poorly understood. Herein, the adsorption and desorption of limonene, an organic compound found in indoor environments, on hydroxylated silica (SiO2) surfaces, used to mimic indoor glass surfaces, is investigated by combining vibrational spectroscopy, atomistic computer simulations and kinetic modeling. Infrared spectroscopy shows the interaction involves hydrogen-bonding between limonene and surface O-H groups. Atomistic molecular dynamics (MD) simulations confirm the existence of p-hydrogen bonding interactions, with one or two hydrogen bonds between the silica O-H groups and the carbon-carbon double bonds, roughly one third of the time. The concentration and temperature dependent adsorption/ desorption kinetics as measured by infrared spectroscopy were reproduced with a kinetic model, yielding the adsorption enthalpy of similar to 55 kJ mol(-1), which is consistent with the value derived from the MD simulations. Importantly, this integrated experimental, theoretical and kinetic modeling study constitutes a conceptual framework for understanding the interaction of organic compounds with indoor relevant surfaces and thus provides important insights into our understanding of indoor air chemistry and indoor air quality.

DOI10.1039/c8sc05560b
Short TitleChem. Sci.
Student Publication: 
No
sharknado