Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO sub(2) under post-combustion and air filtering conditions: a combined experimental and computational study
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 CO sub(2) adsorption properties under flue gas and...
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| Veröffentlicht in: | Dalton transactions : an international journal of inorganic chemistry 2015-10, Vol.44 (43), p.18970-18982 |
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| container_issue | 43 |
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| container_title | Dalton transactions : an international journal of inorganic chemistry |
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| creator | Bernini, M C Garcia Blanco, AA Villarroel-Rocha, J Fairen-Jimenez, D Sapag, K Ramirez-Pastor, A J Narda, GE |
| description | 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 CO sub(2) adsorption properties under flue gas and air filtering conditions. On the basis of the [Mg sub(2)(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 CO sub(2) 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 CO sub(2) adsorbents is derived through this computational and experimental investigation. |
| doi_str_mv | 10.1039/c5dt03137k |
| format | Article |
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On the basis of the [Mg sub(2)(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 CO sub(2) 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. 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On the basis of the [Mg sub(2)(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 CO sub(2) 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 CO sub(2) adsorbents is derived through this computational and experimental investigation.</description><subject>Adsorption</subject><subject>Carbon dioxide</subject><subject>Computation</subject><subject>Computer simulation</subject><subject>Ethylenediamine</subject><subject>Filtering</subject><subject>Filtration</subject><subject>Monte Carlo methods</subject><issn>1477-9226</issn><issn>1477-9234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNqVj79OxDAMxiMEEsefhSfweAyBNLkjHGsFugUdw-2ntHFLoE1K4kjwYLwfbYXYmWz5-_z9bMauCnFTCLW5rdeWhCqUfj9ii2KlNd9ItTr-6-XdKTtL6U0IKcVaLtj3PnvnW6BXBDKxRYI69ENIjlzwEBowvfPI22gaQgvly45LzZ9baEKE2gyUI062cgcpV0t5DdlbjDBGEB-jqpzmJOMtGBehcR1hnJB18HampAcwE7UaQRbwcxj1Hj2Zbt6a7slkJuc4SZTt1wU7aUyX8PK3nrPl0-O-3PIhho-MiQ69SzV2nfEYcjoUWgt1P74s1D-sP-tebWE</recordid><startdate>20151001</startdate><enddate>20151001</enddate><creator>Bernini, M C</creator><creator>Garcia Blanco, AA</creator><creator>Villarroel-Rocha, J</creator><creator>Fairen-Jimenez, D</creator><creator>Sapag, K</creator><creator>Ramirez-Pastor, A J</creator><creator>Narda, GE</creator><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20151001</creationdate><title>Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO sub(2) under post-combustion and air filtering conditions: a combined experimental and computational study</title><author>Bernini, M C ; Garcia Blanco, AA ; Villarroel-Rocha, J ; Fairen-Jimenez, D ; Sapag, K ; Ramirez-Pastor, A J ; Narda, GE</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-proquest_miscellaneous_17703822003</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Adsorption</topic><topic>Carbon dioxide</topic><topic>Computation</topic><topic>Computer simulation</topic><topic>Ethylenediamine</topic><topic>Filtering</topic><topic>Filtration</topic><topic>Monte Carlo methods</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bernini, M C</creatorcontrib><creatorcontrib>Garcia Blanco, AA</creatorcontrib><creatorcontrib>Villarroel-Rocha, J</creatorcontrib><creatorcontrib>Fairen-Jimenez, D</creatorcontrib><creatorcontrib>Sapag, K</creatorcontrib><creatorcontrib>Ramirez-Pastor, A J</creatorcontrib><creatorcontrib>Narda, GE</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Dalton transactions : an international journal of inorganic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bernini, M C</au><au>Garcia Blanco, AA</au><au>Villarroel-Rocha, J</au><au>Fairen-Jimenez, D</au><au>Sapag, K</au><au>Ramirez-Pastor, A J</au><au>Narda, GE</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO sub(2) under post-combustion and air filtering conditions: a combined experimental and computational study</atitle><jtitle>Dalton transactions : an international journal of inorganic chemistry</jtitle><date>2015-10-01</date><risdate>2015</risdate><volume>44</volume><issue>43</issue><spage>18970</spage><epage>18982</epage><pages>18970-18982</pages><issn>1477-9226</issn><eissn>1477-9234</eissn><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 CO sub(2) adsorption properties under flue gas and air filtering conditions. On the basis of the [Mg sub(2)(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 CO sub(2) 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 CO sub(2) adsorbents is derived through this computational and experimental investigation.</abstract><doi>10.1039/c5dt03137k</doi></addata></record> |
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| ispartof | Dalton transactions : an international journal of inorganic chemistry, 2015-10, Vol.44 (43), p.18970-18982 |
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| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Adsorption Carbon dioxide Computation Computer simulation Ethylenediamine Filtering Filtration Monte Carlo methods |
| title | Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO sub(2) under post-combustion and air filtering conditions: a combined experimental and computational study |
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