Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Frameworks
The interaction of ethane and ethylene with a Cu-tricarboxylate complex was investigated, showing that at low loadings the lighter molecule has a higher binding energy as a result of interaction with framework Cu and H-bonding with basic framework oxygen atoms. This leads to the selective adsorption...
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| Format: | Article |
| Language: | English |
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SAGE Publishing
2007-10-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/0263-6174.25.8.607 |
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| author | Timothy M. Nicholson Suresh K. Bhatia |
| author_facet | Timothy M. Nicholson Suresh K. Bhatia |
| author_sort | Timothy M. Nicholson |
| collection | DOAJ |
| description | The interaction of ethane and ethylene with a Cu-tricarboxylate complex was investigated, showing that at low loadings the lighter molecule has a higher binding energy as a result of interaction with framework Cu and H-bonding with basic framework oxygen atoms. This leads to the selective adsorption of ethylene at low pressure by a factor of ca. 2. This is overcome by the stronger van der Waals interaction of ethane at high loadings, explaining recent literature data. Both experimental data and single-component Grand Canonical Monte Carlo (GCMC) simulations were fitted well with the Unilan model and mixture isotherms were satisfactorily predicted by the Ideal Adsorbed Solution Theory when compared with binary simulation results. Both binary GCMC simulations and Ideal Adsorbed Solution Theory predictions yielded separation factors of ca. 2 and a difference in isosteric heat of 3 kJ/mol. The results suggest that the Cu-BTC framework offers a possible route for the separation of ethane and ethylene, a Holy Grail of adsorption. |
| format | Article |
| id | doaj-art-c4f77547b13344459d0ef57f20284458 |
| institution | Kabale University |
| issn | 0263-6174 2048-4038 |
| language | English |
| publishDate | 2007-10-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj-art-c4f77547b13344459d0ef57f202844582025-01-02T22:37:24ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40382007-10-012510.1260/0263-6174.25.8.607Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic FrameworksTimothy M. NicholsonSuresh K. BhatiaThe interaction of ethane and ethylene with a Cu-tricarboxylate complex was investigated, showing that at low loadings the lighter molecule has a higher binding energy as a result of interaction with framework Cu and H-bonding with basic framework oxygen atoms. This leads to the selective adsorption of ethylene at low pressure by a factor of ca. 2. This is overcome by the stronger van der Waals interaction of ethane at high loadings, explaining recent literature data. Both experimental data and single-component Grand Canonical Monte Carlo (GCMC) simulations were fitted well with the Unilan model and mixture isotherms were satisfactorily predicted by the Ideal Adsorbed Solution Theory when compared with binary simulation results. Both binary GCMC simulations and Ideal Adsorbed Solution Theory predictions yielded separation factors of ca. 2 and a difference in isosteric heat of 3 kJ/mol. The results suggest that the Cu-BTC framework offers a possible route for the separation of ethane and ethylene, a Holy Grail of adsorption.https://doi.org/10.1260/0263-6174.25.8.607 |
| spellingShingle | Timothy M. Nicholson Suresh K. Bhatia Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Frameworks Adsorption Science & Technology |
| title | Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Frameworks |
| title_full | Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Frameworks |
| title_fullStr | Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Frameworks |
| title_full_unstemmed | Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Frameworks |
| title_short | Role of Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-Organic Frameworks |
| title_sort | role of electrostatic effects in the pure component and binary adsorption of ethylene and ethane in cu tricarboxylate metal organic frameworks |
| url | https://doi.org/10.1260/0263-6174.25.8.607 |
| work_keys_str_mv | AT timothymnicholson roleofelectrostaticeffectsinthepurecomponentandbinaryadsorptionofethyleneandethaneincutricarboxylatemetalorganicframeworks AT sureshkbhatia roleofelectrostaticeffectsinthepurecomponentandbinaryadsorptionofethyleneandethaneincutricarboxylatemetalorganicframeworks |