title: Atmospheric Oxidation Mechanism of Furfural Initiated by Hydroxyl Radicals.
abstract: Furfural is emitted into the atmosphere because of its potential applications as an intermediate to alkane fuels from biomass, industrial usages, and biomass burning. The kinetic and mechanistic information on the furfural chemistry is necessary to assess the fate of furfural in the atmosphere and its impact on the air quality. Here we studied the atmospheric oxidation mechanisms of furfural initiated by the OH radicals using quantum chemistry and kinetic calculations. The reaction of OH and furfural was initiated mainly by OH additions to C2and C5positions, forming R2 and R5 adducts, which could undergo rapid ring-breakage to form R2B and R5B, respectively. Our calculations showed that these intermediate radicals reacted rather slowly with O2under the atmospheric conditions because the additions of O2to these radicals are only slightly exothermic and highly reversible. Alternatively, these radicals would react directly with O3, NO2, HO2/RO2, etc. Namely, the atmospheric oxidation of furfural would unlikely result in ozone formation. Under typical atmospheric conditions, the main products in OH-initiated furfural oxidation include 2-oxo-3-pentene-1,5-dialdehyde, 5-hydroxy-2(5H)-furanone, 4-oxo-2- butenoic acid, and 2,5-furandione. These compounds will likely stay in the gas phase and are subject to further photo-oxidation.
authors.affiliation: School of Chemistry & Chemical Engineering, South China University of Technology , Guangzhou 510640, China.
authors.forename: Xiaocan
authors.initials: X
authors.lastname: Zhao
authors.affiliation: School of Chemistry & Chemical Engineering, South China University of Technology , Guangzhou 510640, China.|Guangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control, South China University of Technology , Guangzhou 510006, China.
authors.forename: Liming
authors.identifier: http://orcid.org/0000-0002-8953-250X
authors.initials: L
authors.lastname: Wang