Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation
This study investigated the electronic structure of single-atom Rhodium (Rh) and Iridium (Ir) adsorbed on defective and impurity-doped ZnO(0001) surfaces, and assessed their activity towards the CO oxidation reaction. Our findings reveal that surface impurities significantly influence the binding en...
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MDPI AG
2024-10-01
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| Online Access: | https://www.mdpi.com/1420-3049/29/21/5082 |
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| author | Arda Erbasan Hande Ustunel Daniele Toffoli |
| author_facet | Arda Erbasan Hande Ustunel Daniele Toffoli |
| author_sort | Arda Erbasan |
| collection | DOAJ |
| description | This study investigated the electronic structure of single-atom Rhodium (Rh) and Iridium (Ir) adsorbed on defective and impurity-doped ZnO(0001) surfaces, and assessed their activity towards the CO oxidation reaction. Our findings reveal that surface impurities significantly influence the binding energies and electronic properties of the metal atoms, with Al and Cr serving as particularly effective promoters. While Rh and Ir acquire a positive charge upon incorporation on the unpromoted Zn(0001) surface, adsorption directly on the promoter results in a net negative charge, thus facilitating the activation of both CO and O<sub>2</sub> species. These results highlight the potential of impurity-promoted ZnO surfaces in modulating and tailoring the electronic properties of SACs, which can be used for a rational design of active single-atom catalysts. |
| format | Article |
| id | doaj-art-ae112e1f5d444164a0254dfde1fd6dfe |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-ae112e1f5d444164a0254dfde1fd6dfe2024-11-08T14:38:17ZengMDPI AGMolecules1420-30492024-10-012921508210.3390/molecules29215082Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO OxidationArda Erbasan0Hande Ustunel1Daniele Toffoli2Department of Physics, Middle East Technical University, Dumlupinar Blv 1, Ankara 06800, TurkeyDepartment of Physics, Middle East Technical University, Dumlupinar Blv 1, Ankara 06800, TurkeyDipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri 1, 34127 Trieste, ItalyThis study investigated the electronic structure of single-atom Rhodium (Rh) and Iridium (Ir) adsorbed on defective and impurity-doped ZnO(0001) surfaces, and assessed their activity towards the CO oxidation reaction. Our findings reveal that surface impurities significantly influence the binding energies and electronic properties of the metal atoms, with Al and Cr serving as particularly effective promoters. While Rh and Ir acquire a positive charge upon incorporation on the unpromoted Zn(0001) surface, adsorption directly on the promoter results in a net negative charge, thus facilitating the activation of both CO and O<sub>2</sub> species. These results highlight the potential of impurity-promoted ZnO surfaces in modulating and tailoring the electronic properties of SACs, which can be used for a rational design of active single-atom catalysts.https://www.mdpi.com/1420-3049/29/21/5082density functional theorysingle atom catalysisCO activationO<sub>2</sub> activationoxidation reaction |
| spellingShingle | Arda Erbasan Hande Ustunel Daniele Toffoli Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation Molecules density functional theory single atom catalysis CO activation O<sub>2</sub> activation oxidation reaction |
| title | Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation |
| title_full | Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation |
| title_fullStr | Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation |
| title_full_unstemmed | Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation |
| title_short | Electronic Structure of Rh and Ir Single Atom Catalysts Supported on Defective and Doped ZnO: Assessment of Their Activity Towards CO Oxidation |
| title_sort | electronic structure of rh and ir single atom catalysts supported on defective and doped zno assessment of their activity towards co oxidation |
| topic | density functional theory single atom catalysis CO activation O<sub>2</sub> activation oxidation reaction |
| url | https://www.mdpi.com/1420-3049/29/21/5082 |
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