| Autor: |
Doustkhah, Esmail, Tahawy, Rafat, Simon, Ulla, Tsunoji, Nao, Hanaor, Yusuke Ide Dorian A. H., Assadi, M. Hussein N. |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Chemosphere, 2021, Volume 276, 130181 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.chemosphere.2021.130181 |
| Popis: |
Microporous organosilicas assembled from polysilsesquioxane (POSS) building blocks are promising materials that are yet to be explored in-depth. Here, we investigate the processing and molecular structure of bispropylurea bridged POSS (POSS-urea), synthesised through the acidic condensation of 1,3-bis(3-(triethoxysilyl)propyl)urea (BTPU). Experimentally, we show that POSS-urea has excellent functionality for molecular recognition toward acetonitrile with an adsorption level of 74 mmol/g, which compares favourably to MOFs and zeolites, with applications in volatile organic compounds (VOC). The acetonitrile adsorption capacity was 132-fold higher relative to adsorption capacity for toluene, which shows the pores are highly selective towards acetonitrile adsorption due to their size and arrangement. Theoretically, our tight-binding density functional and molecular dynamics calculations demonstrated that this BTPU based POSS is microporous with an irregular placement of the pores. Structural studies confirm maximal pore sizes of around 1 nm, with POSS cages possessing an approximate edge length of approximately 3.16 Angstrom |
| Databáze: |
arXiv |
| Externí odkaz: |
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