Theoretical insights on the storage of carbon dioxide using single-walled carbon nanotubes

Chia M. Chang; Aned De Leon; Posada Amarillas Alvaro; Abraham F. Jalbout

doi:10.1016/j.commatsci.2012.06.023

Theoretical insights on the storage of carbon dioxide using single-walled carbon nanotubes

Chia M. Chang^*, Aned De Leon, Posada Amarillas Alvaro, Abraham F. Jalbout

^*Corresponding author for this work

Departamento de Ciencias Químico-Biológicas

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

5 Scopus citations

Abstract

In this study, we propose the theoretical investigation of carbon dioxide inside of a zigzag (10.0) SWNT. The results revealed that the carbon dioxide monomers and dimers have an intrinsic tendency to go into the cavity of the nanotube. The adsorption energies also suggested dimerization inside of the nanotube is a realistic probability.

Original language	English
Pages (from-to)	191-196
Number of pages	6
Journal	Computational Materials Science
Volume	63
DOIs	https://doi.org/10.1016/j.commatsci.2012.06.023
State	Published - Oct 2012

Bibliographical note

Funding Information:
The authors would like to thank the National Science Council of Taiwan, Republic of China , No. NSC98-2221-E-005-013-MY2 for financial support. Computer time was provided by the National Center for High-Performance Computing. The DIF-US/USON is appreciated for valuable computational and financial resources.

Keywords

Adsorption
Carbon dioxide
Dimerization
Single-walled carbon nanotube

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10.1016/j.commatsci.2012.06.023

Cite this

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title = "Theoretical insights on the storage of carbon dioxide using single-walled carbon nanotubes",

abstract = "In this study, we propose the theoretical investigation of carbon dioxide inside of a zigzag (10.0) SWNT. The results revealed that the carbon dioxide monomers and dimers have an intrinsic tendency to go into the cavity of the nanotube. The adsorption energies also suggested dimerization inside of the nanotube is a realistic probability.",

keywords = "Adsorption, Carbon dioxide, Dimerization, Single-walled carbon nanotube",

author = "Chang, {Chia M.} and {De Leon}, Aned and Alvaro, {Posada Amarillas} and Jalbout, {Abraham F.}",

note = "Funding Information: The authors would like to thank the National Science Council of Taiwan, Republic of China , No. NSC98-2221-E-005-013-MY2 for financial support. Computer time was provided by the National Center for High-Performance Computing. The DIF-US/USON is appreciated for valuable computational and financial resources.",

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AU - Chang, Chia M.

AU - De Leon, Aned

AU - Alvaro, Posada Amarillas

AU - Jalbout, Abraham F.

N1 - Funding Information: The authors would like to thank the National Science Council of Taiwan, Republic of China , No. NSC98-2221-E-005-013-MY2 for financial support. Computer time was provided by the National Center for High-Performance Computing. The DIF-US/USON is appreciated for valuable computational and financial resources.

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N2 - In this study, we propose the theoretical investigation of carbon dioxide inside of a zigzag (10.0) SWNT. The results revealed that the carbon dioxide monomers and dimers have an intrinsic tendency to go into the cavity of the nanotube. The adsorption energies also suggested dimerization inside of the nanotube is a realistic probability.

AB - In this study, we propose the theoretical investigation of carbon dioxide inside of a zigzag (10.0) SWNT. The results revealed that the carbon dioxide monomers and dimers have an intrinsic tendency to go into the cavity of the nanotube. The adsorption energies also suggested dimerization inside of the nanotube is a realistic probability.

KW - Adsorption

KW - Carbon dioxide

KW - Dimerization

KW - Single-walled carbon nanotube

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DO - 10.1016/j.commatsci.2012.06.023

M3 - Artículo

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VL - 63

SP - 191

EP - 196

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Theoretical insights on the storage of carbon dioxide using single-walled carbon nanotubes

Abstract

Bibliographical note

Keywords

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