Infrared Spectroscopic and Computational Studies on Li&lt;sub&gt;4&lt;/sub&gt;FeH&lt;sub&gt;6&lt;/sub&gt; with High Gravimetric Hydrogen Density

Ogata, Takahiro; Sato, Toyoto; Takagi, Shigeyuki; Saitoh, Hiroyuki; Iijima, Yuki; Paik, Biswajit; Orimo, Shin Ichi

doi:10.2320/matertrans.m2016345

Cited by 4 publications

(3 citation statements)

References 27 publications

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“…And the new peak at around 1400 cm À1 was noticeable, which can be attributed to the stretching vibration of Fe H (Figure S22). 31,32 Therefore, we speculate that H from C 3 H 8 interacts with the isolated Fe site in At the isolated Fe sites in Fe 1 TiO 2 , the value of ICOHP between Fe 3d and H 1s (0.53) was more moderate than that between O 2p and H 1s (5.20), which might be in good agreement with the in situ FT-IR spectra (Figure 4A). That is, the moderate strength from Fe H interaction ensured the effective occurrence of the next step of hydrogen transfer.…”

Section: Mechanism Studiessupporting

confidence: 83%

“…And the new peak at around 1400 cm −1 was noticeable, which can be attributed to the stretching vibration of FeH (Figure S22). 31,32 Therefore, we speculate that H from C 3 H 8 interacts with the isolated Fe site in Fe 1 TiO 2 , which is pulled by the neighboring O to obtain OH. The point can be proved by the variation trend of OH in Figure 4A.…”

Section: Resultsmentioning

confidence: 93%

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Embedding isolated Fe species in titania increases olefins for oxidative propane dehydrogenation

et al. 2023

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Metal oxide-based catalysts are widely studied in oxidative propane dehydrogenation (OPDH), but they usually suffered from the low olefin activity, which is believed to be related to the active centers of metal-oxygen species. Herein, we report an effective cation-exchange strategy towards the development of TiO 2 nanosheets embedded isolated Fe species (Fe 1 TiO 2 ) as a highly-active and stable catalyst for OPDH. It exhibits an olefin yield of 38.2% at 520 C, 10.9 and 2.4 times higher than that of pure TiO 2 (3.5%) and Fe 2 O 3 (15.6%), respectively; and it shows a superior 100-h durability.The isolated Fe species embedded in Fe 1 TiO 2 are demonstrated to serve as active centers. Multiple characterizations including in situ Fourier transform infrared spectroscopy (FT-IR) and theoretical calculations demonstrate that the isolated Fe species in Fe 1 TiO 2 are favorable for the generation of olefins, which produce propylene (C 3 ) through an appropriate Fe H dehydrogenation pathway with a low energy barrier.

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Section: Mechanism Studiessupporting

confidence: 83%

Section: Resultsmentioning

confidence: 93%

Embedding isolated Fe species in titania increases olefins for oxidative propane dehydrogenation

et al. 2023

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“…47) We demonstrated the formation of theoretically predicted Li 4 FeH 6 by hydrogenating a powder mixture of LiH and iron at high pressures and high temperatures. 48,49) The starting material was a powder mixture of LiH and iron with a molar ratio of 6:1. The excess LiH was added to compensate for lithium diffusing from the sample capsule in the same manner as in the case of LiNiH 3 .…”

Section: Fehmentioning

confidence: 99%

Syntheses of Novel Hydrides Containing Light Elements under High Pressure and High Temperature

Saitoh

2023

Mater. Trans.

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This paper describes high-pressure synthetic studies on novel hydrides. High-pressure hydrogenation experiments are carried out using a cubic-type multi-anvil apparatus. In-situ synchrotron radiation X-ray diffraction measurements are effectively used to explore synthetic conditions, to investigate the reaction mechanisms, and to characterize the thermodynamic stabilities of the obtained hydrides. Theoretical calculations based on first-principles calculations enable us to predict the thermal stability and crystal structure of the target hydrides before the high-pressure experiments, which leads to the rapid discovery of the novel hydrides. Lithium-containing hydrides, YLiFeH 6 , LiNiH 3 , Li 4 FeH 6 , and Li 3 AlFeH 8 are synthesized. Syntheses of aluminum-based alloys hydrides, Al 2 CuH and Al 3 FeH 4 under high-pressure are also described. These results demonstrate that the high-pressure technique is useful for discovering novel hydrides.

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Recent advances in the 18-electron complex transition metal hydrides of Ni, Fe, Co and Ru

Humphries

Sheppard

Buckley

2017

Coordination Chemistry Reviews

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Infrared Spectroscopic and Computational Studies on Li<sub>4</sub>FeH<sub>6</sub> with High Gravimetric Hydrogen Density

Cited by 4 publications

References 27 publications

Embedding isolated Fe species in titania increases olefins for oxidative propane dehydrogenation

Embedding isolated Fe species in titania increases olefins for oxidative propane dehydrogenation

Syntheses of Novel Hydrides Containing Light Elements under High Pressure and High Temperature

Recent advances in the 18-electron complex transition metal hydrides of Ni, Fe, Co and Ru

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