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Investigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO 2 –Surface Interactions

Abstract : As the search for functionalized materials for CO2 capture continues, the role of theoretical chemistry is becoming more and more central. In this work, a strategy is proposed where ab initio calculations are compared and validated by adsorption microcalorimetry experiments for a series of, so far unexplored, functionalized SBA-15 silicas with different spacers (aryl, alkyl) and terminal functions (N3, NO2). This validation then permitted to propose the use of a nitro-indole surface functionality. After synthesis of such a material the predictions were confirmed by experiment. This confirms that it is possible to fine-tune CO2-functional interactions at energies much lower than those observed with amine species.
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Submitted on : Thursday, May 3, 2018 - 8:27:47 PM
Last modification on : Friday, June 19, 2020 - 4:23:40 PM
Long-term archiving on: : Tuesday, September 25, 2018 - 5:27:13 AM

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Emily Bloch, Eric Besson, Séverine Queyroy, Richard Llewellyn, Stéphane Gastaldi, et al.. Investigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO 2 –Surface Interactions. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2017, 9 (16), pp.14490 - 14496. ⟨10.1021/acsami.7b00901⟩. ⟨hal-01524626⟩

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