DFT Study on Electronic Interactions of Pt, Pd and Au Atoms with γ-Al2O3
| Autor: | Han WEI, Wenbo DONG, Jianhua CHEN, Yuqiong LI, Cuihua ZHAO |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Medžiagotyra, Vol 24, Iss 3, Pp 239-242 (2018) |
| Druh dokumentu: | article |
| ISSN: | 1392-1320 2029-7289 |
| DOI: | 10.5755/j01.ms.24.3.17855 |
| Popis: | The metal-support electronic interaction of dispersed Pt, Pd and Au layers on γ-Al2O3 is studied by density functional theory (DFT) calculations. The results indicate that electrons transfer significantly between the contacting layers of Au, Pt or Pd and the γ-Al2O3. Fukui function calculation results exhibit the electrophilicity of Al and O atoms on the Pt-supported surface is the greatest, while their nucleophilicity is the weakest. DOS calculation results demonstrate that the metal d orbital and O 2p orbital participate in the interactions, and the interaction between Pt 5d orbital and O 2p orbital is the strongest.DOI: http://dx.doi.org/10.5755/j01.ms.24.3.17855 |
| Databáze: | Directory of Open Access Journals |
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