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. 2017 Apr 26;9(16):14490-14496.
doi: 10.1021/acsami.7b00901. Epub 2017 Apr 11.

Investigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO2-Surface Interactions

Emily Bloch  1 , Eric Besson  2 , Séverine Queyroy  2 , Richard Llewellyn  2 , Stéphane Gastaldi  2 , Philip L Llewellyn  1
Affiliations

Investigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO2-Surface Interactions

Emily Bloch et al. ACS Appl Mater Interfaces. .

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.

Keywords: SBA-15; carbon dioxide; functionalized mesoporous silica; in silico design; microcalorimetry.

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