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dc.contributor.author
Bernini, Maria Celeste
dc.contributor.author
Garcia Blanco, Andres Alberto
dc.contributor.author
Villarroel Rocha, Jhonny
dc.contributor.author
Fairén Jimenez, D.
dc.contributor.author
Sapag, Manuel Karim
dc.contributor.author
Ramirez Pastor, Antonio Jose
dc.contributor.author
Narda, Griselda Edith
dc.date.available
2017-03-31T18:28:26Z
dc.date.issued
2015-09
dc.identifier.citation
Bernini, Maria Celeste; Garcia Blanco, Andres Alberto; Villarroel Rocha, Jhonny; Fairén 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: acombined experimental and computational study; Royal Society of Chemistry; Journal Of The Chemical Society, Dalton Transactions; 44; 43; 9-2015; 18970-18982
dc.identifier.issn
0300-9246
dc.identifier.uri
http://hdl.handle.net/11336/14616
dc.description.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-<br />Mg-c. Compounds were characterized using elemental analysis, TGA, FTIR spectroscopy, PXRD and DSC.<br />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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Amine Grafted
dc.subject
Co2
dc.subject
Post-Combustion
dc.subject.classification
Otras Ciencias Físicas
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO2 under
post-combustion and air filtering conditions: acombined experimental and computational study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-03-20T14:12:23Z
dc.journal.volume
44
dc.journal.number
43
dc.journal.pagination
18970-18982
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Bernini, Maria Celeste. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Investigaciones en Tecnología Química; Argentina; Argentina
dc.description.fil
Fil: Garcia Blanco, Andres Alberto. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina; Argentina
dc.description.fil
Fil: Villarroel Rocha, Jhonny. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina; Argentina
dc.description.fil
Fil: Fairén Jimenez, D.. University Of Cambridge; Reino Unido
dc.description.fil
Fil: Sapag, Manuel Karim. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina; Argentina
dc.description.fil
Fil: Ramirez Pastor, Antonio Jose. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina; Argentina
dc.description.fil
Fil: Narda, Griselda Edith. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Investigaciones en Tecnología Química; Argentina; Argentina
dc.journal.title
Journal Of The Chemical Society, Dalton Transactions
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/DT/c5dt03137k
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/C5DT03137K
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