A computational study of CO2, N2, and CH4 adsorption in zeolites

E. García-Pérez; J.B. Parra; C.O. Ania; A. García-Sánchez; J.M. van Baten; R. Krishna; D. Dubbeldam; Sofia Calero

doi:10.1007/s10450-007-9039-z

A computational study of CO₂, N₂, and CH₄ adsorption in zeolites

E. García-Pérez, J.B. Parra, C.O. Ania, A. García-Sánchez, J.M. van Baten, R. Krishna, D. Dubbeldam, Sofia Calero

Research output: Contribution to journal › Article › Academic › peer-review

165 Citations (Scopus)

Abstract

The adsorption properties of CO₂, N₂ and CH ₄ 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/N ₂, 10:90 CO₂/N₂ and 5:90:5 CO ₂/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.

Original language	English
Pages (from-to)	469-476
Number of pages	8
Journal	Adsorption
Volume	13
Issue number	5-6
DOIs	https://doi.org/10.1007/s10450-007-9039-z
Publication status	Published - Dec 2007
Externally published	Yes

Funding

Acknowledgements This work is supported by the Spanish “Min-isterio 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.

Keywords

Adsorption isotherms
Carbon dioxide
Methane
Nitrogen
Separations
Zeolites

Access to Document

10.1007/s10450-007-9039-z

Cite this

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title = "A computational study of CO2, N2, and CH4 adsorption in zeolites",

abstract = "The adsorption properties of CO2, N2 and CH 4 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/N 2, 10:90 CO2/N2 and 5:90:5 CO 2/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.",

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author = "E. Garc{\'i}a-P{\'e}rez and J.B. Parra and C.O. Ania and A. Garc{\'i}a-S{\'a}nchez and {van Baten}, J.M. and R. Krishna and D. Dubbeldam and Sofia Calero",

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T1 - A computational study of CO2, N2, and CH4 adsorption in zeolites

AU - García-Pérez, E.

AU - Parra, J.B.

AU - Ania, C.O.

AU - García-Sánchez, A.

AU - van Baten, J.M.

AU - Krishna, R.

AU - Dubbeldam, D.

AU - Calero, Sofia

PY - 2007/12

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N2 - The adsorption properties of CO2, N2 and CH 4 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/N 2, 10:90 CO2/N2 and 5:90:5 CO 2/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.

AB - The adsorption properties of CO2, N2 and CH 4 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/N 2, 10:90 CO2/N2 and 5:90:5 CO 2/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.

KW - Adsorption isotherms

KW - Carbon dioxide

KW - Methane

KW - Nitrogen

KW - Separations

KW - Zeolites

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