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Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2)
Despite decades of efforts, much is still unknown about the hydrolysis of nitrogen dioxide (NO(2)), 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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9804303/ https://www.ncbi.nlm.nih.gov/pubmed/35875889 http://dx.doi.org/10.1002/cphc.202200395 |
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author | Menezes, Filipe Popowicz, Grzegorz Maria |
author_facet | Menezes, Filipe Popowicz, Grzegorz Maria |
author_sort | Menezes, Filipe |
collection | PubMed |
description | Despite decades of efforts, much is still unknown about the hydrolysis of nitrogen dioxide (NO(2)), 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 NO(2). 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 in this work can have a potential major impact for several industries with regards to the understanding of atmospheric chemistry and in the reduction of anthropomorphic pollution. |
format | Online Article Text |
id | pubmed-9804303 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-98043032023-01-03 Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2) Menezes, Filipe Popowicz, Grzegorz Maria Chemphyschem Research Articles Despite decades of efforts, much is still unknown about the hydrolysis of nitrogen dioxide (NO(2)), 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 NO(2). 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 in this work can have a potential major impact for several industries with regards to the understanding of atmospheric chemistry and in the reduction of anthropomorphic pollution. John Wiley and Sons Inc. 2022-08-16 2022-11-04 /pmc/articles/PMC9804303/ /pubmed/35875889 http://dx.doi.org/10.1002/cphc.202200395 Text en © 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Articles Menezes, Filipe Popowicz, Grzegorz Maria Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2) |
title | Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2)
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title_full | Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2)
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title_fullStr | Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2)
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title_full_unstemmed | Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2)
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title_short | Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO(2)
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title_sort | acid rain and flue gas: quantum chemical hydrolysis of no(2) |
topic | Research Articles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9804303/ https://www.ncbi.nlm.nih.gov/pubmed/35875889 http://dx.doi.org/10.1002/cphc.202200395 |
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