Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface
Nowadays industrially produced chlorofluorocarbons (CFCs) substantiallymodify the global climate, since their emission leads to environmentallyhazardous ozone depleting reactions. Beforehand photoexcited low-energyelectrons must attach dissociatively (DEA) to the CFCs on catalytically active icy gra...
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| स्वरूप: | Online |
| भाषा: | अंग्रेज़ी |
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FAU University Press
2025
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| विषय: | |
| ऑनलाइन पहुंच: | ONIX_20251215T160703_9783961472963_26 |
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| _version_ | 1869515657870049280 |
|---|---|
| author | Auburger, Philipp |
| author_browse | Auburger, Philipp |
| author_facet | Auburger, Philipp |
| author_sort | Auburger, Philipp |
| collection | Directory of Open Access Books |
| description | Nowadays industrially produced chlorofluorocarbons (CFCs) substantiallymodify the global climate, since their emission leads to environmentallyhazardous ozone depleting reactions. Beforehand photoexcited low-energyelectrons must attach dissociatively (DEA) to the CFCs on catalytically active icy grains in the terrestrial atmosphere. This is the first systematic ab-initio study providing a comprehensivepicture of activation and course of these intermediate chemical reactionsvia analysing prototypical adsorbed molecules (phenyl halogenides) and icesurface structures. A characteristic scenario for the microscopic mechanisms and the relevantelectronic structures is found employing GW and underlying plane waveperiodic supercell DFT calculations. Insight into direct neutralphotodissociation is given by subsequent BSE calculations. The theoreticalresults are entirely consistent with the observations, made e.g. via STMor 2PPE experiments, and contribute significantly to their explanation.Apart from that nascent solvated electrons at the ice surface are offundamental interest, since they can induce reactions of adsorbates in awide range of energy and time scales. The results evidence a connectionbetween electron solvation and reorientations of ice surface molecules. |
| format | Online |
| id | doab-20.500.12854ir-170256 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2025 |
| publishDateRange | 2025 |
| publishDateSort | 2025 |
| publisher | FAU University Press |
| publisherStr | FAU University Press |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1702562025-12-16T05:39:12Z Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface Auburger, Philipp atmospheric chemistry catalysis ice surface dissociative electron attachment electronic structure chlorofluorocarbons ab-initio GW calculations electron solvation thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry Nowadays industrially produced chlorofluorocarbons (CFCs) substantiallymodify the global climate, since their emission leads to environmentallyhazardous ozone depleting reactions. Beforehand photoexcited low-energyelectrons must attach dissociatively (DEA) to the CFCs on catalytically active icy grains in the terrestrial atmosphere. This is the first systematic ab-initio study providing a comprehensivepicture of activation and course of these intermediate chemical reactionsvia analysing prototypical adsorbed molecules (phenyl halogenides) and icesurface structures. A characteristic scenario for the microscopic mechanisms and the relevantelectronic structures is found employing GW and underlying plane waveperiodic supercell DFT calculations. Insight into direct neutralphotodissociation is given by subsequent BSE calculations. The theoreticalresults are entirely consistent with the observations, made e.g. via STMor 2PPE experiments, and contribute significantly to their explanation.Apart from that nascent solvated electrons at the ice surface are offundamental interest, since they can induce reactions of adsorbates in awide range of energy and time scales. The results evidence a connectionbetween electron solvation and reorientations of ice surface molecules. 2025-12-16T05:39:11Z 2025-12-16T05:39:11Z 2025-12-15T15:09:54Z 2020 book ONIX_20251215T160703_9783961472963_26 https://library.oapen.org/handle/20.500.12657/109195 9783961472963 9783961472956 https://directory.doabooks.org/handle/20.500.12854/170256 eng FAU Studies Mathematics & Physics open access image/jpeg Attribution 4.0 International https://library.oapen.org/bitstream/20.500.12657/109195/1/9783961472963.pdf FAU University Press 10.25593/978-3-96147-296-3 10.25593/978-3-96147-296-3 2c600dea-eece-4066-87be-da335e323fdb 9783961472963 9783961472956 250 Erlangen open access |
| spellingShingle | atmospheric chemistry catalysis ice surface dissociative electron attachment electronic structure chlorofluorocarbons ab-initio GW calculations electron solvation thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry Auburger, Philipp Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface |
| title | Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface |
| title_full | Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface |
| title_fullStr | Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface |
| title_full_unstemmed | Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface |
| title_short | Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface |
| title_sort | ab initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface |
| topic | atmospheric chemistry catalysis ice surface dissociative electron attachment electronic structure chlorofluorocarbons ab-initio GW calculations electron solvation thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry |
| topic_facet | atmospheric chemistry catalysis ice surface dissociative electron attachment electronic structure chlorofluorocarbons ab-initio GW calculations electron solvation thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry |
| url | ONIX_20251215T160703_9783961472963_26 |
| work_keys_str_mv | AT auburgerphilipp abinitioinvestigationofdissociativeelectronattachmenttohalogenatedhydrocarbonsontheicesurface |