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.