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Artículo

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

Bernini, Maria CelesteIcon ; Garcia Blanco, Andres AlbertoIcon ; Villaroel Rocha, J.; Fairen Jimenez, D.; Sapag, Manuel KarimIcon ; Ramirez Pastor, Antonio JoseIcon ; Narda, Griselda EdithIcon
Fecha de publicación: 11/2015
Editorial: Royal Society of Chemistry
Revista: Dalton Transactions
ISSN: 1477-9226
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Química Inorgánica y Nuclear

Resumen

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
Palabras clave: Adsorcion , Captura de Co2 , Gases de Chimenea , Mofs
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/5844
URL: http://pubs.rsc.org/en/content/articlelanding/dt/2015/c5dt03137k
DOI: http://dx.doi.org/10.1039/C5DT03137K
Colecciones
Articulos(INFAP)
Articulos de INST. DE FISICA APLICADA "DR. JORGE ANDRES ZGRABLICH"
Articulos(INTEQUI)
Articulos de INST. DE INVEST. EN TECNOLOGIA QUIMICA
Citación
Bernini, Maria Celeste; Garcia Blanco, Andres Alberto; Villaroel Rocha, J.; Fairen Jimenez, D.; Sapag, Manuel Karim; et al.; 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; Royal Society of Chemistry; Dalton Transactions; 44; 43; 11-2015; 18970-18982
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