Enhancing the hydrogen storage capacity of TiFe by utilizing clusters

Takahashi, Keisuke; Isobe, Shigehito

doi:10.1039/c4cp02204a

Cited by 12 publications

(5 citation statements)

References 33 publications

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“…The ground state structures of Ti N Fe N (N = 1‐5) clusters are shown in Figure 1. The binding energy of TiFe clusters is summarized in Table 1 which, has good agreement with the previously reported literatures 20 . It is experimentally reported that Ti prefers to substitute Zr due to similar electronic configuration and less electronegativity difference between Ti and Zr 27 .…”

Section: Resultssupporting

confidence: 89%

“…The binding energy of TiFe clusters is summarized in Table 1 which, has good agreement with the previously reported literatures. 20 It is experimentally reported that Ti prefers to substitute Zr due to similar electronic configuration and less electronegativity difference between Ti and Zr. 27 Therefore, Ti atom is substituted with Zr atom within TiFe clusters.…”

Section: Geometry and Binding Energymentioning

confidence: 99%

“…19 Even smaller clusters like Ti 1 Fe 1 can adsorb more hydrogen than the bulk TiFe material. 20 It has been reported that doping Zr in bulk TiFe improves the hydrogenation kinetics. 21 Hence, it is imperative to investigate the effect of Zr substitution in the TiFe cluster on hydrogen storage properties.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, small TiFe clusters are found to have promising hydrogen adsorption properties 19 . Even smaller clusters like Ti 1 Fe 1 can adsorb more hydrogen than the bulk TiFe material 20 . It has been reported that doping Zr in bulk TiFe improves the hydrogenation kinetics 21 .…”

Section: Introductionmentioning

confidence: 99%

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Tuning the hydrogen storage properties of TiFe clusters via Zr substitution

Kumar

Pati

et al. 2020

Energy Storage

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Titanium-Iron alloy is a well-known material for hydrogen storage applications at room temperature. The limitations of TiFe alloy is its low hydrogen storage capacity, higher activation temperature, and pressure. In order to improve the hydrogen adsorption of TiFe alloy, TiFe clusters with Zr atom as a dopant are investigated using first-principle calculations. The structure of the Zr-substituted and unsubstituted clusters was optimized and it is found that the binding energy of the Zr-substituted TiFe clusters is higher than TiFe clusters, thus, the doping Zr atom stabilizes the TiFe clusters. Hydrogen adsorption over Zr doped TiFe cluster is investigated, where, Zr is revealed to be an active site for hydrogen adsorption except Ti 3 Zr 1 Fe 4 cluster. Hence, Zr substitution stabilizes the TiFe clusters and hydrogen storage properties were tuned by the introduction of the Zr atom.

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Section: Resultssupporting

confidence: 89%

Section: Geometry and Binding Energymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Tuning the hydrogen storage properties of TiFe clusters via Zr substitution

Kumar

Pati

et al. 2020

Energy Storage

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“…In order to overcome this problem, different approaches have been investigated. They include pulse current-assisted reaction [4], ball milling [3,5], plastic deformations [6], and utilizing clusters [7]. …”

Section: Introductionmentioning

confidence: 99%

Hydrogenation Properties of TiFe Doped with Zirconium

Gosselin

Huot

2015

Materials

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The goal of this study was to optimize the activation behaviour of hydrogen storage alloy TiFe. We found that the addition of a small amount of Zr in TiFe alloy greatly reduces the hydrogenation activation time. Two different procedural synthesis methods were applied: co-melt, where the TiFe was melted and afterward re-melted with the addition of Zr, and single-melt, where Ti, Fe and Zr were melted together in one single operation. The co-melted sample absorbed hydrogen at its maximum capacity in less than three hours without any pre-treatment. The single-melted alloy absorbed its maximum capacity in less than seven hours, also without pre-treatment. The reason for discrepancies between co-melt and single-melt alloys was found to be the different microstructure. The effect of air exposure was also investigated. We found that the air-exposed samples had the same maximum capacity as the argon protected samples but with a slightly longer incubation time, which is probably due to the presence of a dense surface oxide layer. Scanning electron microscopy revealed the presence of a rich Zr intergranular phase in the TiFe matrix, which is responsible for the enhanced hydrogenation properties of these Zr-doped TiFe alloys.

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