A computational study of CO2, N2, and CH4 adsorption in zeolites
8 pages, 8 figures.-- Printed version published Dec 2007.
| Autores: | , , , , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2007 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/10998 |
| Acceso en línea: | http://hdl.handle.net/10261/10998 |
| Access Level: | acceso abierto |
| Palabra clave: | Adsorption isotherms Zeolites Separations Carbon dioxide Methane Nitrogen |
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A computational study of CO2, N2, and CH4 adsorption in zeolitesGarcía-Pérez, E.Parra Soto, José BernardoOvín Ania, María ConcepciónGarcía Sánchez, AntonioVan Baten, J. M.Krishna, R.Dubbeldam, D.Calero, S.Adsorption isothermsZeolitesSeparationsCarbon dioxideMethaneNitrogen8 pages, 8 figures.-- Printed version published Dec 2007.The adsorption properties of CO2, N2 and CH4 in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO2/CH4, 50:50 CO2/N2, 10:90 CO2/N2 and 5:90:5 CO2/N2/CH4 in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO2 over N2 and CH4 that varies with the type of crystal and with the mixture bulk composition.This work is supported by the Spanish “Ministerio de Educación y Ciencia” (CTQ2007-63229/BQU), by the National Science Foundation (CTS-0507013), and by the resources, technical expertise and assistance provided by BSC-CNS. E. García-Pérez wishes to thank the MEC for a predoctoral fellowship. RK acknowledges the grant of a TOP subsidy from the Netherlands Foundation for Fundamental Research (NWO-CW) for intensification of reactors and NWO/NCF for provision of high performance computing resources. JBP thanks ITQ-CSIC for kindly supplying the silicalite.Peer reviewedSpringer Nature200920092007info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501918459 bytesapplication/pdfhttp://hdl.handle.net/10261/10998reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1007/s10450-007-9039-zinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/109982026-05-22T06:33:51Z |
| dc.title.none.fl_str_mv |
A computational study of CO2, N2, and CH4 adsorption in zeolites |
| title |
A computational study of CO2, N2, and CH4 adsorption in zeolites |
| spellingShingle |
A computational study of CO2, N2, and CH4 adsorption in zeolites García-Pérez, E. Adsorption isotherms Zeolites Separations Carbon dioxide Methane Nitrogen |
| title_short |
A computational study of CO2, N2, and CH4 adsorption in zeolites |
| title_full |
A computational study of CO2, N2, and CH4 adsorption in zeolites |
| title_fullStr |
A computational study of CO2, N2, and CH4 adsorption in zeolites |
| title_full_unstemmed |
A computational study of CO2, N2, and CH4 adsorption in zeolites |
| title_sort |
A computational study of CO2, N2, and CH4 adsorption in zeolites |
| dc.creator.none.fl_str_mv |
García-Pérez, E. Parra Soto, José Bernardo Ovín Ania, María Concepción García Sánchez, Antonio Van Baten, J. M. Krishna, R. Dubbeldam, D. Calero, S. |
| author |
García-Pérez, E. |
| author_facet |
García-Pérez, E. Parra Soto, José Bernardo Ovín Ania, María Concepción García Sánchez, Antonio Van Baten, J. M. Krishna, R. Dubbeldam, D. Calero, S. |
| author_role |
author |
| author2 |
Parra Soto, José Bernardo Ovín Ania, María Concepción García Sánchez, Antonio Van Baten, J. M. Krishna, R. Dubbeldam, D. Calero, S. |
| author2_role |
author author author author author author author |
| dc.subject.none.fl_str_mv |
Adsorption isotherms Zeolites Separations Carbon dioxide Methane Nitrogen |
| topic |
Adsorption isotherms Zeolites Separations Carbon dioxide Methane Nitrogen |
| description |
8 pages, 8 figures.-- Printed version published Dec 2007. |
| publishDate |
2007 |
| dc.date.none.fl_str_mv |
2007 2009 2009 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article http://purl.org/coar/resource_type/c_6501 |
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article |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/10261/10998 |
| url |
http://hdl.handle.net/10261/10998 |
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Inglés |
| language_invalid_str_mv |
Inglés |
| dc.relation.none.fl_str_mv |
http://dx.doi.org/10.1007/s10450-007-9039-z |
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info:eu-repo/semantics/openAccess |
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openAccess |
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918459 bytes application/pdf |
| dc.publisher.none.fl_str_mv |
Springer Nature |
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Springer Nature |
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reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC instname:Consejo Superior de Investigaciones Científicas (CSIC) |
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Consejo Superior de Investigaciones Científicas (CSIC) |
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DIGITAL.CSIC. Repositorio Institucional del CSIC |
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DIGITAL.CSIC. Repositorio Institucional del CSIC |
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1869403527162363904 |
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15.812429 |