Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium

We study the adsorption of hydrogen molecules on a titanium atom supported by a benzene molecule using generalized gradient corrected Density Functional Theory (DFT). This simple system is found to bear important analogies with titanium adsorption sites in (8, 0) titanium-coated single-walled carbon...

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Main Authors: Filippo Zuliani, Leonardo Bernasconi, Evert Jan Baerends
Format: Article
Language:English
Published: Hindawi Limited 2012-01-01
Series:Journal of Nanotechnology
Online Access:http://dx.doi.org/10.1155/2012/831872
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spelling doaj-b0a8ecc171724c55930026211b3a73de2020-11-24T22:28:10ZengHindawi LimitedJournal of Nanotechnology1687-95031687-95112012-01-01201210.1155/2012/831872831872Titanium as a Potential Addition for High-Capacity Hydrogen Storage MediumFilippo Zuliani0Leonardo Bernasconi1Evert Jan Baerends2Theoretische Chemie, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The NetherlandsTheoretische Chemie, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The NetherlandsTheoretische Chemie, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The NetherlandsWe study the adsorption of hydrogen molecules on a titanium atom supported by a benzene molecule using generalized gradient corrected Density Functional Theory (DFT). This simple system is found to bear important analogies with titanium adsorption sites in (8, 0) titanium-coated single-walled carbon nanotubes (SWNTs) (T. Yildirim and S. Ciraci, 2005) In particular, we show that up to four H2 molecules can coordinate to the metal ion center, with adsorption patterns similar to those observed in Ti-SWNTs and no more than one molecule dissociating in the process. We analyze in detail the orbital interactions responsible for Ti-benzene binding and for the electron transfer responsible for the H2 dissociation. We find the latter to involve a transition from a triplet to a singlet ground state as the hydrogen molecule approaches the adsorption site, similar to what has been observed in Ti-SWNTs. The total Ti-H2-binding energy for the first dissociative addition is somewhat inferior (~0.4 eV) to the value estimated for adsorption on Ti-SWNTs. We analyze in detail the orbital interactions responsible for the H2 binding.http://dx.doi.org/10.1155/2012/831872
collection DOAJ
language English
format Article
sources DOAJ
author Filippo Zuliani
Leonardo Bernasconi
Evert Jan Baerends
spellingShingle Filippo Zuliani
Leonardo Bernasconi
Evert Jan Baerends
Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium
Journal of Nanotechnology
author_facet Filippo Zuliani
Leonardo Bernasconi
Evert Jan Baerends
author_sort Filippo Zuliani
title Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium
title_short Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium
title_full Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium
title_fullStr Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium
title_full_unstemmed Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium
title_sort titanium as a potential addition for high-capacity hydrogen storage medium
publisher Hindawi Limited
series Journal of Nanotechnology
issn 1687-9503
1687-9511
publishDate 2012-01-01
description We study the adsorption of hydrogen molecules on a titanium atom supported by a benzene molecule using generalized gradient corrected Density Functional Theory (DFT). This simple system is found to bear important analogies with titanium adsorption sites in (8, 0) titanium-coated single-walled carbon nanotubes (SWNTs) (T. Yildirim and S. Ciraci, 2005) In particular, we show that up to four H2 molecules can coordinate to the metal ion center, with adsorption patterns similar to those observed in Ti-SWNTs and no more than one molecule dissociating in the process. We analyze in detail the orbital interactions responsible for Ti-benzene binding and for the electron transfer responsible for the H2 dissociation. We find the latter to involve a transition from a triplet to a singlet ground state as the hydrogen molecule approaches the adsorption site, similar to what has been observed in Ti-SWNTs. The total Ti-H2-binding energy for the first dissociative addition is somewhat inferior (~0.4 eV) to the value estimated for adsorption on Ti-SWNTs. We analyze in detail the orbital interactions responsible for the H2 binding.
url http://dx.doi.org/10.1155/2012/831872
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AT leonardobernasconi titaniumasapotentialadditionforhighcapacityhydrogenstoragemedium
AT evertjanbaerends titaniumasapotentialadditionforhighcapacityhydrogenstoragemedium
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