Functional Materials Based on Metal Hydrides

Li, Haiwen; Zhu, Min; Buckley, Craig E.

doi:10.3390/inorganics6030091

Cited by 15 publications

(8 citation statements)

References 35 publications

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“…It is interesting to note that the Fe─H bond of the lowest‐lying X 4 Δ state of FeH is as strong as the strongest NiFe complex B17. This example shows the potential of the new MLEP(Fe─H) for the exploration of FeH bonding and the design of new functional materials based on metal hydrides 315,316 …”

Section: Applicationsmentioning

confidence: 96%

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Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

113

205

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Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bonds, and its conformational flexibility is encoded in the normal vibrational modes. On the other hand, normal vibrational modes are generally delocalized, which hinders the direct access to this information, attainable only via local vibration modes and associated local properties. Konkoli and Cremer provided an elegant solution to this problem by deriving local vibrational modes from the fundamental normal modes, obtained in the harmonic approximation of the potential, via mass-decoupled Euler-Lagrange equations. This review gives a general introduction into the local vibrational mode theory of Konkoli and Cremer and elucidates how this theory unifies earlier attempts to obtain easy to interpret chemical information from vibrational spectroscopy: i) the local mode theory furnishes bond strength descriptors derived from force constant matrices with a physical basis, ii) provides the highly sought after extension of the Badger rule to polyatomic molecules, iii) and offers a simpler way to derive localized vibrations compared to the complex route via overtone spectroscopy. Successful applications are presented, including a new measure of bond strength, a new detailed analysis of IR/Raman spectra, and the recent extension to periodic systems, opening a new avenue for the characterization of bonding in crystals. At the end of this review the LMODEA software is introduced, which performs the local mode analysis (with minimal computational costs) after a harmonic vibrational frequency calculation or by using measured frequencies as input.

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Section: Applicationsmentioning

confidence: 96%

“…This example shows the potential of the new MLEP(Fe-H) for the exploration of FeH bonding and the design of new functional materials based on metal hydrides. 315,316…”

Section: Applicationsmentioning

confidence: 99%

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

113

205

View full text Add to dashboard Cite

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“…48 Meanwhile, for most C14 type binary intermetallics, the volumetric expansion reaches and sometimes even exceeds 20% at the same hydrogen concentration. 18,[64][65][66][67][68] The signicantly reduced effect of specic volume on hydride formation seems to be typical for MPC alloys. In essence, the record hydrogen absorption of H/M ¼ 2.5 reported in ref.…”

Section: Resultsmentioning

confidence: 95%

Hydrogen storage performance of the multi-principal-component CoFeMnTiVZr alloy in electrochemical and gas–solid reactions

et al. 2020

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“…Many promising solutions including high-pressure/cryogenic-liquid storage, adsorptive storage on high-surface-area adsorbents, and chemical hydrogen storage have been proposed to address the storage problem. − Among these solutions, chemical hydrogen storage in complex hydrides, especially amine boranes, have come into prominence in recent years . In this category, ammonia borane (H 3 NBH 3 , abbreviated as AB hereafter) arises as one of the best candidates because of its high gravimetric hydrogen content (19.6%), nontoxicity, stability, and relatively safe storage under ambient conditions. , However, because AB is a highly stable compound, either high temperature or a suitable catalyst is required to release hydrogen stored in AB in the solid state or solution, respectively. , In the presence of a suitable catalyst, the dehydrogenation of AB in water results in the generation of 3 equiv.…”

Section: Introductionmentioning

confidence: 99%

Pt Nanoparticles Supported on Mesoporous Graphitic Carbon Nitride as Catalysts for Hydrolytic Dehydrogenation of Ammonia Borane

Aksoy

Metin

2020

ACS Appl. Nano Mater.

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Platinum (Pt) nanoparticles (NPs) supported on mesoporous graphitic carbon nitride (mpg-CN/Pt) were synthesized in situ via the reduction of as-prepared mpg-CN/Pt(IV) composites during the catalytic hydrolysis of ammonia-borane (AB) under the white-light irradiation. The yielded mpg-CN/Pt nanocatalysts were characterized by using many advanced analytical techniques including TEM, XRD, ICP-MS, XPS, FTIR, PL, and time-resolved emission spectroscopy (TRES) techniques. Besides the privilege advantageous of the presented in situ synthesis protocol for the synthesis of mpg-CN/Pt nanocatalysts, formation of the heterojunction between in situ generated Pt NPs and visible-light active semiconductor mpg-CN enables an improved charge separation and prolonged lifetime, resulting in 2.25-fold enhanced photocatalytic activity within the hydrolysis of AB under white-light irradiation. The effect of Pt loading on the catalytic activity of mpg-CN/Pt nanocatalysts was examined in the hydrolysis of AB and the highest turnover frequency (TOF) of 274.2 min −1 was obtained with 5.94 wt % Pt-loaded mpg-CN/Pt nanocatalysts, which is the one of the best TOFs among monometallic Pt-based nanocatalysts and comparable to the ones reported using bimetallic Pt nanocatalysts. Moreover, mpg-CN/Pt nanocatalysts were found to be highly durable in the hydrolysis of AB such that it preserves 78% of its initial catalytic activity after the 10th consecutive runs, which is one of the highest reusability performances among all Pt-based catalysts that have been tested in the hydrolysis of AB so far. Upon the results of the kinetic studies, the rate law and activation parameters for the mpg-CN/Ptcatalyzed AB hydrolysis were also reported. This work demonstrates for the first time that mpg-CN is a proper support material for the in situ synthesis of catalytically active yet stable Pt NPs promoting the photocatalytic hydrogen evolution from the hydrolysis of AB.

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Functional Materials Based on Metal Hydrides

Cited by 15 publications

References 35 publications

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Hydrogen storage performance of the multi-principal-component CoFeMnTiVZr alloy in electrochemical and gas–solid reactions

Pt Nanoparticles Supported on Mesoporous Graphitic Carbon Nitride as Catalysts for Hydrolytic Dehydrogenation of Ammonia Borane

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