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

International audienceAs the search for functionalized materials forCO2 capture continues, the role of theoretical chemistry isbecoming more and more central. In this work, a strategy isproposed where ab initio calculations are compared andvalidated by adsorption microcalorimetry experiments for aseries of, so far unexplored, functionalized SBA-15 silicas withdifferent spacers (aryl, alkyl) and terminal functions (N3,NO2). This validation then permitted to propose the use of anitro-indole surface functionality. After synthesis of such amaterial the predictions were confirmed by experiment. This confirms that it is possible to fine-tune CO2-functional interactionsat energies much lower than those observed with amine species