title: Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO2 under post-combustion and air filtering conditions: a combined experimental and computational study.
abstract: A computational and experimental screening of hypothetical and real compounds exhibiting different degrees of ethylenediamine grafted to the CPO-27-Mg or Mg-DOBDC skeleton is performed in order to determine the target composition that optimizes the CO2 adsorption properties under flue gas and air filtering conditions. On the basis of the [Mg2(dobdc)] formula, eighteen hypothetical models involving 15-100% of functionalization of the coordinatively unsaturated sites (CUS) were considered by means of Grand Canonical Monte Carlo simulations to evaluate the CO2 adsorption at 298 K. In addition, post-synthesis modification was applied to CPO-27-Mg leading to three kinds of samples exhibiting 15, 50, and 60% of CUS functionalization with ethylenediamine, named CPO-27-Mg-a, CPO-27-Mg-b and CPO-27-Mg-c. Compounds were characterized using elemental analysis, TGA, FTIR spectroscopy, PXRD and DSC. Finally, bare and functionalized CPO-27-Mg materials were evaluated using gas adsorption and microcalorimetry in the 0.001-1 bar range, which is pertinent for the mentioned applications. Valuable information related to design criteria for synthesis of tuned CO2 adsorbents is derived through this computational and experimental investigation.
authors.affiliation: Área de Química General e Inorgánica, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis. Instituto de InvestigacionesenTecnologíaQuímica (INTEQUI-CONICET), 5700 San Luis, Argentina. mcbernin@unsl.edu.ar.
authors.forename: M C
authors.initials: MC
authors.lastname: Bernini
authors.affiliation: Departamento de Física. Universidad Nacional de San Luis. Instituto de FísicaAplicada (INFAP-CONICET), 5700 San Luis, Argentina.
authors.forename: A A
authors.initials: AA
authors.lastname: García Blanco
authors.affiliation: Departamento de Física. Universidad Nacional de San Luis. Instituto de FísicaAplicada (INFAP-CONICET), 5700 San Luis, Argentina.
authors.forename: J
authors.initials: J
authors.lastname: Villarroel-Rocha
authors.affiliation: Department of Chemical Engineering and Biotechnology, University of Cambridge, Pembroke St., Cambridge CB2 3RA, UK.
authors.forename: D
authors.initials: D
authors.lastname: Fairen-Jimenez
authors.affiliation: Departamento de Física. Universidad Nacional de San Luis. Instituto de FísicaAplicada (INFAP-CONICET), 5700 San Luis, Argentina.
authors.forename: K
authors.initials: K
authors.lastname: Sapag
authors.affiliation: Departamento de Física. Universidad Nacional de San Luis. Instituto de FísicaAplicada (INFAP-CONICET), 5700 San Luis, Argentina.
authors.forename: A J
authors.initials: AJ
authors.lastname: Ramirez-Pastor
authors.affiliation: Área de Química General e Inorgánica, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis. Instituto de InvestigacionesenTecnologíaQuímica (INTEQUI-CONICET), 5700 San Luis, Argentina. mcbernin@unsl.edu.ar.
authors.forename: G E
authors.initials: GE
authors.lastname: Narda