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arXiv · 2104.06715

Bispropylurea bridged polysilsesquioxane: A microporous MOF-like material for molecular recognition

Esmail Doustkhah·Rafat Tahawy·Ulla Simon·Nao Tsunoji·Yusuke Ide Dorian A. H. Hanaor·M. Hussein N. Assadi
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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 around 1 nm, with POSS cages possessing an approximate edge length of approximately 3.16 Angstrom

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Esmail Doustkhah, Rafat Tahawy, Ulla Simon, Nao Tsunoji, Yusuke Ide Dorian A. H. Hanaor, M. Hussein N. Assadi. 2021-04-14. Bispropylurea bridged polysilsesquioxane: A microporous MOF-like material for molecular recognition. https://doi.org/10.1016/j.chemosphere.2021.130181

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