CO oxidation catalyzed by AlnPt (n = 1–11) clusters: A density functional theory simulations
- Авторы: Li A.1, Guo L.1, An X.1
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Учреждения:
- School of Chemistry and Material Science
- Выпуск: Том 90, № 1 (2016)
- Страницы: 72-88
- Раздел: Chemical Kinetics and Catalysis
- URL: https://journals.rcsi.science/0036-0244/article/view/167445
- DOI: https://doi.org/10.1134/S003602441512002X
- ID: 167445
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Аннотация
We have elucidated the details of mechanism of CO oxidation catalyzed by AlnPt (n = 1–11) clusters through first-principle density-functional theory (DFT) calculations. These subnanometer species transform into reaction complexes which catalyze CO oxidation through a kind of mechanism, occurring via Langmuir-Hinshelwood path. It is shown that mixing two different metals (Al and Pt) can have beneficial effects on the catalytic activity. The alloyed AlnPt clusters are proposed as effective nanocatalysts at lower temperatures (equal to room temperature). The adsorption of O2, CO, and their coadsorption at various sites of neutral AlnPt (n = 1–11) clusters have been modeled. It was found that in all situations, Pt sites are the catalytically active centers for CO but that for O2 molecule is not the same result.
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Об авторах
Aixia Li
School of Chemistry and Material Science
Email: 15147472600@163.com
Китай, Linfen, 041004
Ling Guo
School of Chemistry and Material Science
Автор, ответственный за переписку.
Email: 15147472600@163.com
Китай, Linfen, 041004
Xiaoyu An
School of Chemistry and Material Science
Email: 15147472600@163.com
Китай, Linfen, 041004