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Cardoso Micu Menezes, F.M. ; Popowicz, G.M.

Acid rain and flue gas: Quantum chemical hydrolysis of NO2.

ChemPhysChem 23:e202200395 (2022)
Publ. Version/Full Text Research data DOI PMC
Open Access Gold (Paid Option)
Creative Commons Lizenzvertrag
Despite decades of efforts, much is still unknown about the hydrolysis of nitrogen dioxide (NO2), a reaction associated with the formation of acid rain. From the experimental point of view, quantitative analyses are hard, and without pH control the products decompose to some reagents. We resort to high-level quantum chemistry to compute Gibbs energies for a network of reactions relevant to the hydrolysis of NO2. With COSMO-RS solvation corrections we calculate temperature dependent thermodynamic data in liquid water. Using the computed reaction energies, we determine equilibrium concentrations for a gas-liquid system at controlled pH. For different temperatures and initial concentrations of the different species, we observe that nitrogen dioxide should be fully converted to nitric and nitrous acid.  The thermodynamic data we provide has a potential major impact for several industries, in the understanding of atmospheric chemistry and in the reduction of anthropomorphic pollution.
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Publication type Article: Journal article
Document type Scientific Article
Corresponding Author
Keywords Atmospheric Chemistry ; Ab Initio Calculations ; Thermochemistry ; Thermodynamics
ISSN (print) / ISBN 1439-4235
e-ISSN 1439-7641
Journal ChemPhysChem
Quellenangaben Volume: 23, Issue: 21, Pages: , Article Number: e202200395 Supplement: ,
Publisher Wiley
Non-patent literature Publications
Reviewing status Peer reviewed
Institute(s) Institute of Structural Biology (STB)
Grants Bundesministerium für Wirtschaft und Klimaschutz