and MAS NMR and multiple quantum studies of Ti-doped NaAlH4

Herberg, Julie L.; Maxwell, Robert S.; Majzoub, Eric H.

doi:10.1016/j.jallcom.2005.09.047

Cited by 33 publications

(36 citation statements)

References 26 publications

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“…NaAlH 4 is a potential hydrogen storage material and 27 Al NMR revealed that there was an surface alumina layer, with various proton sites revealed by 1 H MAS NMR [100]. In NaAlH 4…”

Section: Energy Materials -Lithium Ion Batteries Fuel Cells and Hydrmentioning

confidence: 99%

Recent technique developments and applications of solid state NMR in characterising inorganic materials

Hanna

Smith

2010

Solid State Nuclear Magnetic Resonance

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A broad overview is given of some key recent developments in solid state NMR techniques that have driven enhanced applications to inorganic materials science. Reference is made to advances in hardware, pulse sequences and associated computational methods (e.g. first principles calculations, spectral simulation), along with their combination to provide more information about solid phases. The resulting methodology has allowed more nuclei to be observed and more structural information to be extracted. Cross referencing between experimental parameters and their calculation from the structure has seen an added dimension to NMR as a characterisation probe of materials. Emphasis is placed on the progress made in the last decade especially from those nuclei that were little studied previously. The general points about technique development and the increased range of nuclei observed are illustrated through a range of specific exemplars from inorganic materials science.

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“…NaAlH 4 is a potential hydrogen storage material and 27 Al NMR revealed that there was an surface alumina layer, with various proton sites revealed by 1 H MAS NMR [100]. In NaAlH 4…”

Section: Energy Materials -Lithium Ion Batteries Fuel Cells and Hydrmentioning

confidence: 99%

Recent technique developments and applications of solid state NMR in characterising inorganic materials

Hanna

Smith

2010

Solid State Nuclear Magnetic Resonance

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“…It is therefore clear that a self passivating oxide of Al 2 O 3−δ is rapidly formed upon the unintentional exposure to oxygen and water. Thin oxide shells have indeed been observed in micrographs on NaAlH 4 [12,13] and LiAlH 4 [14] and with NMR on NaAlH 4 [15].…”

Section: Introductionmentioning

confidence: 69%

“…The system is highly complex and many different processes could be involved, including diffusion, dissociation, AlTi 3 cluster formation [15], et cetera. In this work we use a model system to address two of the possible processes for the enhanced rate of hydrogen uptake through thin oxide layers.…”

Section: Introductionmentioning

confidence: 99%

Influence of titanium and vanadium on the hydrogen transport through amorphous alumina films

Pálsson

Wang

Azofeifa

et al. 2010

Journal of Alloys and Compounds

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The influence of titanium and vanadium on the hydrogen transport rate through thin amorphous alumina films is addressed. Only small changes in the transport rate are observed when the Al 2 O 3 are covered with titanium or vanadium. This is in stark contrast to results with a Pd overlayer, which enhances the transport by an order of magnitude. Similarly, when titanium is embedded into the alumina the transport rate is faster than for the covered case but still slower than the undoped reference. Embedding vanadium in the alumina does not yield an increase in uptake rate compared to the vanadium covered oxide layers. These results add to the understanding of the hydrogen uptake of oxidized metals, especially the alanates, where the addition of titanium has been found to significantly enhance the rate of hydrogen uptake. The current findings eliminate two possible routes for the catalysis of alanates by Ti, namely dissociation and effective diffusion short-cuts formed by Ti. Finally, no photocatalytic enhancement was noticed on the titanium covered samples.

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“…Using nuclear magnetic resonance ͑NMR͒ spectra, Herberg et al deduced that there were molecular hydrogen trapped in small cages in the interstitial sites of NaAlH 4 . 52 Recent experimental work, using proton NMR, by Senadheera et al showed that molecular hydrogen can be trapped in solid matrix of AlH 3 during the thermal decomposition of AlH 3 . 53 To simulate this possibility a cluster of AlH 3 , consisting of 472 atoms, was heated up.…”

Section: Molecular Hydrogen Trapped In Aluminum Hydride Solidmentioning

confidence: 99%

Parametrization of a reactive force field for aluminum hydride

Ojwang

Santen

Kramer

et al. 2009

The Journal of Chemical Physics

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A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory ͑DFT͒ derived data. REAXFF AlH 3 is used to study the dynamics governing hydrogen desorption in AlH 3 . During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by REAXFF AlH 3 . Results on heat of desorption versus cluster size show that there is a strong dependence of the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. In the gas phase, it was observed that small alane clusters agglomerated into a bigger cluster. After agglomeration molecular hydrogen was desorbed from the structure. This thermodynamically driven spontaneous agglomeration followed by desorption of molecular hydrogen provides a mechanism on how mobile alane clusters can facilitate the mass transport of aluminum atoms during the thermal decomposition of NaAlH 4 .

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and MAS NMR and multiple quantum studies of Ti-doped NaAlH4

Cited by 33 publications

References 26 publications

Recent technique developments and applications of solid state NMR in characterising inorganic materials

Recent technique developments and applications of solid state NMR in characterising inorganic materials

Influence of titanium and vanadium on the hydrogen transport through amorphous alumina films

Parametrization of a reactive force field for aluminum hydride

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