| Title: | Bispropylurea bridged polysilsesquioxane: A microporous MOF-like material for molecular recognition |
| Author(s): | Doustkhah E; Tahawy R; Simon U; Tsunoji N; Ide Y; Hanaor DAH; Assadi MHN; |
| Address: | "International Center for Materials Nanoarchitechtonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan. Electronic address: Doustkhah.esmail@nims.go.jp. International Center for Materials Nanoarchitechtonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan. Fachgebiet Keramische Werkstoffe, Technische Universitat Berlin, 10623 Berlin, Germany. Graduate School of Advanced Science and Engineering, Applied Chemistry Program, Hiroshima University, 1-4-1 Kagamiyama, Higashi-Hiroshima, 739-8527, Japan. School of Materials Science and Engineering, The University of New South Wales, Sydney, NSW 2052, Australia. Electronic address: h.assadi.2008@ieee.org" |
| DOI: | 10.1016/j.chemosphere.2021.130181 |
| ISSN/ISBN: | 1879-1298 (Electronic) 0045-6535 (Linking) |
| Abstract: | "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 approximately 1 nm, with POSS cages possessing an approximate edge length of approximately 3.16 A" |
| Keywords: | Adsorption *Organosilicon Compounds Toluene *Volatile Organic Compounds Ab initio Acetonitrile removal Molecular recognition Polysilsesquioxane; |
| Notes: | "MedlineDoustkhah, Esmail Tahawy, Rafat Simon, Ulla Tsunoji, Nao Ide, Yusuke Hanaor, Dorian A H Assadi, M Hussein N eng England 2021/03/19 Chemosphere. 2021 Aug; 276:130181. doi: 10.1016/j.chemosphere.2021.130181. Epub 2021 Mar 3" |
