Theoretical investigation of fullerene nanocage capacity for hydrogen storage

Fullerenes are nanocage compounds that can be used for hydrogen storage. Hydrogen is believed to be a potential alternative energy source, as the energy produced is clean. One of the most important issues in hydrogen–filled fullerene molecules is the determination of the number of hydrogen molecules...

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Main Author:	Zeinalinezhad, Alireza
Format:	Thesis
Language:	English
Published:	2014
Subjects:	QD Chemistry
Online Access:	http://eprints.utm.my/id/eprint/77823/1/AlirezaZeinalinezhadPFS2014.pdf
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id	my-utm-ep.77823
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spelling	my-utm-ep.778232018-07-04T11:48:07Z Theoretical investigation of fullerene nanocage capacity for hydrogen storage 2014-11 Zeinalinezhad, Alireza QD Chemistry Fullerenes are nanocage compounds that can be used for hydrogen storage. Hydrogen is believed to be a potential alternative energy source, as the energy produced is clean. One of the most important issues in hydrogen–filled fullerene molecules is the determination of the number of hydrogen molecules that can be encapsulated inside the fullerene cage. In this study, the maximum number of hydrogen molecules that can be encapsulated inside C50, C60, C70 and C78 fullerenes was investigated by means of theoretical methods. Various density functional theory (DFT) functionals, together with Hartree–Fock (HF) and post Hartree–Fock methods were used in the computation for this study. Taking into consideration the basis set superposition error (BSSE) correction, it was found that second order Møller-Plesset perturbation theory (MP2) and dispersion corrected semiempirical hybrid density functional theory with perturbative second–order correlation (B2PLYPD), in conjunction with the triple zeta Pople–style 6-311G(d,p) basis set, provide the most reliable results in predicting the stability of nH2@Ck complexes. On the basis of complexation energy calculations, it was confirmed that encapsulation of numerous hydrogen molecules inside Ck (k = 50, 60, 70 and 78) fullerenes is unrealistic. In agreement with results of experimental works, only one hydrogen molecule can be accommodated inside C50 and C60, two inside C70 and three inside C78. Geometrical considerations of encapsulation of H2 molecule(s), host–guest interaction forces, strain energies, dispersion energies, maximum expansion of the fullerene cages that can be reached before breaking some of the C–C bonds and the bond dissociation energies (BDEs) of the cages are all in line with the calculated complexation energies. 2014-11 Thesis http://eprints.utm.my/id/eprint/77823/ http://eprints.utm.my/id/eprint/77823/1/AlirezaZeinalinezhadPFS2014.pdf application/pdf en public http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:97945 phd doctoral Universiti Teknologi Malaysia, Faculty of Science Faculty of Science
institution	Universiti Teknologi Malaysia
collection	UTM Institutional Repository
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Zeinalinezhad, Alireza Theoretical investigation of fullerene nanocage capacity for hydrogen storage
description	Fullerenes are nanocage compounds that can be used for hydrogen storage. Hydrogen is believed to be a potential alternative energy source, as the energy produced is clean. One of the most important issues in hydrogen–filled fullerene molecules is the determination of the number of hydrogen molecules that can be encapsulated inside the fullerene cage. In this study, the maximum number of hydrogen molecules that can be encapsulated inside C50, C60, C70 and C78 fullerenes was investigated by means of theoretical methods. Various density functional theory (DFT) functionals, together with Hartree–Fock (HF) and post Hartree–Fock methods were used in the computation for this study. Taking into consideration the basis set superposition error (BSSE) correction, it was found that second order Møller-Plesset perturbation theory (MP2) and dispersion corrected semiempirical hybrid density functional theory with perturbative second–order correlation (B2PLYPD), in conjunction with the triple zeta Pople–style 6-311G(d,p) basis set, provide the most reliable results in predicting the stability of nH2@Ck complexes. On the basis of complexation energy calculations, it was confirmed that encapsulation of numerous hydrogen molecules inside Ck (k = 50, 60, 70 and 78) fullerenes is unrealistic. In agreement with results of experimental works, only one hydrogen molecule can be accommodated inside C50 and C60, two inside C70 and three inside C78. Geometrical considerations of encapsulation of H2 molecule(s), host–guest interaction forces, strain energies, dispersion energies, maximum expansion of the fullerene cages that can be reached before breaking some of the C–C bonds and the bond dissociation energies (BDEs) of the cages are all in line with the calculated complexation energies.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Zeinalinezhad, Alireza
author_facet	Zeinalinezhad, Alireza
author_sort	Zeinalinezhad, Alireza
title	Theoretical investigation of fullerene nanocage capacity for hydrogen storage
title_short	Theoretical investigation of fullerene nanocage capacity for hydrogen storage
title_full	Theoretical investigation of fullerene nanocage capacity for hydrogen storage
title_fullStr	Theoretical investigation of fullerene nanocage capacity for hydrogen storage
title_full_unstemmed	Theoretical investigation of fullerene nanocage capacity for hydrogen storage
title_sort	theoretical investigation of fullerene nanocage capacity for hydrogen storage
granting_institution	Universiti Teknologi Malaysia, Faculty of Science
granting_department	Faculty of Science
publishDate	2014
url	http://eprints.utm.my/id/eprint/77823/1/AlirezaZeinalinezhadPFS2014.pdf
_version_	1747817839719350272

Theoretical investigation of fullerene nanocage capacity for hydrogen storage

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