Nitric acid catalyzed hydrolysis of SO3 in the formation of sulfuric acid: A theoretical study

Understanding the catalytic role of oxalic acid in SO<sub>3</sub> hydration to form H<sub>2</sub>SO<sub>4</sub> in the atmosphere

“…Moreover, the binding energy of the water dimer is consistent with its experimental value of 3.15 ± 0.03 kcal mol −1 (Rocher-Casterline et al, 2011), and with theoretical results of 2.90 (Torrent-Sucarrat et al, 2012), 2.97 (Long et al, 2013), 3.14 (Hazra and Sinha, 2011) and 3.30 kcal mol −1 (Klopper et al, 2000). In the SO 3 • • •H 2 O complex, the binding energy of 7.38 kcal mol −1 in our paper agrees with that from theoretical estimates in the literature: 7.60 (Torrent-Sucarrat et al, 2012), 7.42 (Long et al, 2013), 7.25 (Hazra and Sinha, 2011) and 7.77 kcal mol −1 (Long et al, 2012). As shown in the Fig.…”

“…It has also been shown that some other atmospheric molecules can serve as a catalyst to promote the hydration of SO 3 . To the best of our knowledge, the hydroperoxy radical (Gonzalez et al, 2010), formic acid (Hazra and Sinha, 2011;Long et al, 2012), sulfuric acid (Torrent-Sucarrat et al, 2012), nitric acid (Long et al, 2013) and ammonia (Bandyopadhyay et al, 2017) have been reported to replace the second water molecule to catalyze the hydration reaction of SO 3 .…”

Formation Mechanism of Atmospheric Ammonium Bisulfate: Hydrogen‐Bond‐Promoted Nearly Barrierless Reactions of SO3 with NH3 and H2O

“…[36][37][38] Successive investigations found that other atmospherics pecies, including HO 2 radical, formic acid, sulfuric acid, andn itric acid, can also considerably lower the energy barrieri nt he reaction of SO 3 with H 2 Of or the formationo f H 2 SO 4 by acting as the catalyst. [39][40][41][42] Recently,aloop-structure promoted proton-transfer mechanism in which ammonium bisulfatew as directly formed from the reaction of SO 3 with NH 3 and H 2 Om olecules, with additional H 2 Om olecules acting as Particulate matter (PM) air pollution threatens the health of people and ecosystems worldwide. As the key component of PM, ammonium sulfate plays ac ritical role in the formation of aerosolparticles;thus, there is an urgentneed to know the detailed mechanisms for its formation in the atmosphere.…”

Understanding the catalytic role of oxalic acid in the SO<sub>3</sub> hydration to form H<sub>2</sub>SO<sub>4</sub> in the atmosphere

“…It has also been shown that some other atmosphere molecules can behave as a catalyst to promote the hydration of SO 3 . To the best of our knowledge, hydroperoxy radical (Gonzalez et al, 2010), formic acid (Hazra and Sinha, 2011;Long et al, 2012), sulfuric acid 20 , nitric acid (Long et al, 2013) and ammonia (Bandyopadhyay et al, 2017) have been reported to replace the second water to catalyze the hydration reaction of SO 3 .…”