Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO2 in post-combustion and air filtering conditions: a combined experimental and computational study

M. C. BERNINI; A.A. GARCÍA BLANCO; J. VILLARROEL-ROCHA; D. FAIREN-JIMENEZ; K. SAPAG; A. J. RAMIREZ-PASTOR; G. E. NARDA

DALTON TRANSACTIONS

ROYAL SOC CHEMISTRY

Lugar: CAMBRIDGE; Año: 2015

1477-9226

A computational and experimental screening of hypothetical and real compounds exhibiting different degree ofethylenediamine grafted to the CPO-27-Mg or Mg-DOBDC skeleton is performed in order to determine the targetcomposition that optimizes the CO2 adsorption properties in flue gas and air filtering conditions. On the basis of the[Mg2(dobdc)] formula, eighteen hypothetical models involving 15-100% of functionalization of the coordinativelyunsaturated sites (CUS) were considered by means of Grand Canonical Monte Carlo simulations to evaluate the CO2adsorption at 298 K. In addition, post-synthesis modification was applied to CPO-27-Mg leading to three kinds of samplesexhibiting 15, 50, 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 andfunctionalized CPO-27-Mg materials were evaluated using gas adsorption and microcalorimetry in the 0.001-1 bar range,which is the pertinent for the mentioned applications. Valuable information related to design criteria for synthesis oftuned CO2 adsorbents is derived through this computational and experimental investigation