HO2 radical, a crucial sink of furfural in the atmosphere

Abstract

Furfural is a crucial pollutant in the troposphere, which is emitted into the air during various industrial processes. To assess the impact of furfural on the environment, it is important to understand its sink in the troposphere. It is known that during the daytime, its major sink is OH˙; at nighttime, it is mainly degraded by NO₃˙; and in coastal regions, Cl˙ contributes to the removal of furfural from the atmosphere. In the present work, we have investigated the potential of HO₂˙ as a sink for furfural using quantum chemical calculations at the CCSD(T)-F12/cc-pVTZ-F12//M062X/jun-cc-pVTZ level of theory combined with Rice–Ramsperger–Kassel–Marcus theory/master equation kinetics calculations. The estimated rate constants within 190–350 K suggest that under moderate NO_X (NO˙ and NO₂˙) conditions, HO₂˙ as a sink can compete with OH˙ in the daytime, NO₃˙ at night, and Cl˙ in coastal areas.