title: Investigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO2-Surface Interactions.
abstract: As the search for functionalized materials for CO2capture 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.
authors.affiliation: Aix Marseille Univ, CNRS , MADIREL, Marseille, France.
authors.forename: Emily
authors.initials: E
authors.lastname: Bloch
authors.affiliation: Aix Marseille Univ, CNRS, ICR , Marseille, France.
authors.forename: Eric
authors.initials: E
authors.lastname: Besson
authors.affiliation: Aix Marseille Univ, CNRS, ICR , Marseille, France.
authors.forename: Séverine
authors.initials: S
authors.lastname: Queyroy
authors.affiliation: Aix Marseille Univ, CNRS, ICR , Marseille, France.
authors.forename: Richard
authors.initials: R
authors.lastname: Llewellyn
authors.affiliation: Aix Marseille Univ, CNRS, ICR , Marseille, France.
authors.forename: Stéphane
authors.initials: S
authors.lastname: Gastaldi
authors.affiliation: Aix Marseille Univ, CNRS , MADIREL, Marseille, France.
authors.forename: Philip L
authors.identifier: http://orcid.org/0000-0001-5124-7052
authors.initials: PL
authors.lastname: Llewellyn
keywords: SBA-15; carbon dioxide; functionalized mesoporous silica; in silico design; microcalorimetry