Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide
This study investigates the adsorption properties and electronic interactions of CO, CO2, and O2 molecules on pristine and doped aluminum carbide (AlC) monolayers, providing insights into their catalytic potential. Adsorption energy analysis revealed that AlC-B exhibits the strongest O2 adsorption e...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624006581 |
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| author | Fatemeh Mamusi Zahra Zarifnia Davood Farmanzadeh |
| author_facet | Fatemeh Mamusi Zahra Zarifnia Davood Farmanzadeh |
| author_sort | Fatemeh Mamusi |
| collection | DOAJ |
| description | This study investigates the adsorption properties and electronic interactions of CO, CO2, and O2 molecules on pristine and doped aluminum carbide (AlC) monolayers, providing insights into their catalytic potential. Adsorption energy analysis revealed that AlC-B exhibits the strongest O2 adsorption energy (–2.633 eV), while AlC-P shows a high affinity for CO2, maintaining an O-C-O angle of 180° post-adsorption. In contrast, pristine AlC demonstrated moderate adsorption energy values, ensuring effective molecular interaction and desorption dynamics. Hirshfeld charge analysis confirmed significant electron transfer between adsorbates and the AlC surfaces, with doped monolayers showing enhanced charge redistribution effects. Density of States (DOS) analysis highlighted that doping alters the electronic properties, with boron reducing the bandgap and nitrogen inducing localized states near the Fermi level. These modifications enhance the surface reactivity of AlC for specific gas molecules. This study underscores the potential of pristine AlC as a versatile material for catalytic and gas adsorption applications, with doped variants offering tailored performance for specialized uses. |
| format | Article |
| id | doaj-art-6dd79bf502a546b3aef65f2776652ff9 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-6dd79bf502a546b3aef65f2776652ff92025-01-29T05:00:42ZengElsevierResults in Chemistry2211-71562025-01-0113101962Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbideFatemeh Mamusi0Zahra Zarifnia1Davood Farmanzadeh2Corresponding author.; Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar 47416‑95447, IranDepartment of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar 47416‑95447, IranDepartment of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar 47416‑95447, IranThis study investigates the adsorption properties and electronic interactions of CO, CO2, and O2 molecules on pristine and doped aluminum carbide (AlC) monolayers, providing insights into their catalytic potential. Adsorption energy analysis revealed that AlC-B exhibits the strongest O2 adsorption energy (–2.633 eV), while AlC-P shows a high affinity for CO2, maintaining an O-C-O angle of 180° post-adsorption. In contrast, pristine AlC demonstrated moderate adsorption energy values, ensuring effective molecular interaction and desorption dynamics. Hirshfeld charge analysis confirmed significant electron transfer between adsorbates and the AlC surfaces, with doped monolayers showing enhanced charge redistribution effects. Density of States (DOS) analysis highlighted that doping alters the electronic properties, with boron reducing the bandgap and nitrogen inducing localized states near the Fermi level. These modifications enhance the surface reactivity of AlC for specific gas molecules. This study underscores the potential of pristine AlC as a versatile material for catalytic and gas adsorption applications, with doped variants offering tailored performance for specialized uses.http://www.sciencedirect.com/science/article/pii/S2211715624006581CO oxidation reactionPristine and doped aluminum carbideDFTDensity of states (DOS) |
| spellingShingle | Fatemeh Mamusi Zahra Zarifnia Davood Farmanzadeh Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide Results in Chemistry CO oxidation reaction Pristine and doped aluminum carbide DFT Density of states (DOS) |
| title | Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide |
| title_full | Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide |
| title_fullStr | Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide |
| title_full_unstemmed | Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide |
| title_short | Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide |
| title_sort | theoretical investigation of carbon monoxide oxidation on two dimensional aluminum carbide |
| topic | CO oxidation reaction Pristine and doped aluminum carbide DFT Density of states (DOS) |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624006581 |
| work_keys_str_mv | AT fatemehmamusi theoreticalinvestigationofcarbonmonoxideoxidationontwodimensionalaluminumcarbide AT zahrazarifnia theoreticalinvestigationofcarbonmonoxideoxidationontwodimensionalaluminumcarbide AT davoodfarmanzadeh theoreticalinvestigationofcarbonmonoxideoxidationontwodimensionalaluminumcarbide |