Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride
<p dir="ltr">Gas–particle interfaces are chemically active environments. This study investigates the reactivity of SO<sub>2</sub> on NaCl surfaces using advanced experimental and theoretical methods with a NH<sub>4</sub>Cl substrate also examined for cation ef...
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| مؤلفون آخرون: | , , , , , , , , |
| منشور في: |
2023
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| _version_ | 1864513507173597184 |
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| author | Xiangrui Kong (1714498) |
| author2 | Ivan Gladich (1442929) Nicolas Fauré (19468102) Erik S. Thomson (1714501) Jie Chen (5892) Luca Artiglia (1713652) Markus Ammann (1600930) Thorsten Bartels-Rausch (4117720) Zamin A. Kanji (6785363) Jan B. C. Pettersson (8473887) |
| author2_role | author author author author author author author author author |
| author_facet | Xiangrui Kong (1714498) Ivan Gladich (1442929) Nicolas Fauré (19468102) Erik S. Thomson (1714501) Jie Chen (5892) Luca Artiglia (1713652) Markus Ammann (1600930) Thorsten Bartels-Rausch (4117720) Zamin A. Kanji (6785363) Jan B. C. Pettersson (8473887) |
| author_role | author |
| dc.creator.none.fl_str_mv | Xiangrui Kong (1714498) Ivan Gladich (1442929) Nicolas Fauré (19468102) Erik S. Thomson (1714501) Jie Chen (5892) Luca Artiglia (1713652) Markus Ammann (1600930) Thorsten Bartels-Rausch (4117720) Zamin A. Kanji (6785363) Jan B. C. Pettersson (8473887) |
| dc.date.none.fl_str_mv | 2023-06-29T09:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1021/acs.jpclett.3c00980 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Adsorbed_Water_Promotes_Chemically_Active_Environments_on_the_Surface_of_Sodium_Chloride/26827786 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Environmental engineering Materials engineering Nanotechnology Gas-Particle Interfaces Reactivity of SO2 NaCl Surfaces NH4Cl Substrate Chemical Conversion Chlorine Species Atomistic Density Functional Theory |
| dc.title.none.fl_str_mv | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Gas–particle interfaces are chemically active environments. This study investigates the reactivity of SO<sub>2</sub> on NaCl surfaces using advanced experimental and theoretical methods with a NH<sub>4</sub>Cl substrate also examined for cation effects. Results show that NaCl surfaces rapidly convert to Na<sub>2</sub>SO<sub>4</sub> with a new chlorine component when exposed to SO<sub>2</sub> under low humidity. In contrast, NH<sub>4</sub>Cl surfaces have limited SO<sub>2</sub> uptake and do not change significantly. Depth profiles reveal transformed layers and elemental ratios at the crystal surfaces. The chlorine species detected originates from Cl– expelled from the NaCl crystal structure, as determined by atomistic density functional theory calculations. Molecular dynamics simulations highlight the chemically active NaCl surface environment, driven by a strong interfacial electric field and the presence of sub-monolayer water coverage. These findings underscore the chemical activity of salt surfaces and the unexpected chemistry that arises from their interaction with interfacial water, even under very dry conditions.</p><h2>Other Information</h2><p dir="ltr">Published in: The Journal of Physical Chemistry Letters<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1021/acs.jpclett.3c00980" target="_blank">https://dx.doi.org/10.1021/acs.jpclett.3c00980</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_80976109c759a64c94b92dd7e2f6d653 |
| identifier_str_mv | 10.1021/acs.jpclett.3c00980 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/26827786 |
| publishDate | 2023 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium ChlorideXiangrui Kong (1714498)Ivan Gladich (1442929)Nicolas Fauré (19468102)Erik S. Thomson (1714501)Jie Chen (5892)Luca Artiglia (1713652)Markus Ammann (1600930)Thorsten Bartels-Rausch (4117720)Zamin A. Kanji (6785363)Jan B. C. Pettersson (8473887)EngineeringEnvironmental engineeringMaterials engineeringNanotechnologyGas-Particle InterfacesReactivity of SO2NaCl SurfacesNH4Cl SubstrateChemical ConversionChlorine SpeciesAtomistic Density Functional Theory<p dir="ltr">Gas–particle interfaces are chemically active environments. This study investigates the reactivity of SO<sub>2</sub> on NaCl surfaces using advanced experimental and theoretical methods with a NH<sub>4</sub>Cl substrate also examined for cation effects. Results show that NaCl surfaces rapidly convert to Na<sub>2</sub>SO<sub>4</sub> with a new chlorine component when exposed to SO<sub>2</sub> under low humidity. In contrast, NH<sub>4</sub>Cl surfaces have limited SO<sub>2</sub> uptake and do not change significantly. Depth profiles reveal transformed layers and elemental ratios at the crystal surfaces. The chlorine species detected originates from Cl– expelled from the NaCl crystal structure, as determined by atomistic density functional theory calculations. Molecular dynamics simulations highlight the chemically active NaCl surface environment, driven by a strong interfacial electric field and the presence of sub-monolayer water coverage. These findings underscore the chemical activity of salt surfaces and the unexpected chemistry that arises from their interaction with interfacial water, even under very dry conditions.</p><h2>Other Information</h2><p dir="ltr">Published in: The Journal of Physical Chemistry Letters<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1021/acs.jpclett.3c00980" target="_blank">https://dx.doi.org/10.1021/acs.jpclett.3c00980</a></p>2023-06-29T09:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1021/acs.jpclett.3c00980https://figshare.com/articles/journal_contribution/Adsorbed_Water_Promotes_Chemically_Active_Environments_on_the_Surface_of_Sodium_Chloride/26827786CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/268277862023-06-29T09:00:00Z |
| spellingShingle | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride Xiangrui Kong (1714498) Engineering Environmental engineering Materials engineering Nanotechnology Gas-Particle Interfaces Reactivity of SO2 NaCl Surfaces NH4Cl Substrate Chemical Conversion Chlorine Species Atomistic Density Functional Theory |
| status_str | publishedVersion |
| title | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride |
| title_full | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride |
| title_fullStr | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride |
| title_full_unstemmed | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride |
| title_short | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride |
| title_sort | Adsorbed Water Promotes Chemically Active Environments on the Surface of Sodium Chloride |
| topic | Engineering Environmental engineering Materials engineering Nanotechnology Gas-Particle Interfaces Reactivity of SO2 NaCl Surfaces NH4Cl Substrate Chemical Conversion Chlorine Species Atomistic Density Functional Theory |