Search

The crystal structure of gold(II) sulfate is strikingly different from other coinage metal(II) sulfates. Central to the unsual AuSO

The inevitable formation of passivating oxide films on the surface of the TiFe intermetallic compound limits its performance as a stationary hydrogen storage material. Extensive experimental efforts have been dedicated to the activation of TiFe, i.e. oxide layer removal prior to utilization for hydrogen storage. However, development of an efficient activation protocol necessitates a fundamental understanding of the composition and structure of the air-exposed surface and its interaction with hydrogen, which currently is absent. Therefore, in this study we explored the growth and nature of the oxide films on the most exposed TiFe surface (110) in depth using static and dynamic first-principles methods. We identified the lowest energy structures for six oxygen coverages up to approximately 1.12 nm of thickness with a global optimization method and studied the temperature effects and structural evolution of the oxide phases in detail via ab-initio molecular dynamics (AIMD). Based on structural similarity and coordination analysis, motifs for TiO2, TiFeO3 as well as Ti(FeO2)x (x = 2, 3 or 5) phases were identified. On evaluating the interaction of the oxidized surface with hydrogen, a minimal energy barrier of 0.172 eV was predicted for H2 dissociation while the H migration from the top of the oxidized surface to the bulk TiFe was limited by several high-lying energy barriers above 1.4 eV. Our mechanistic insights will prove themselves valuable for informed designs towards new activation methods of TiFe and related systems as hydrogen storage materials.

High yields of phase-pure K

Artículo escrito por un elevado número de autores, solo se referencian el que aparece en primer lugar, el nombre del grupo de colaboración, si le hubiere, y los autores pertenecientes a la UAM, Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks to their ability to absorb and desorb hydrogen in a reversible way with a proper tuning of pressure and temperature conditions. Therefore, they are expected to play an important role in the clean energy transition and in the deployment of hydrogen as an efficient energy vector. This review, by experts of Task 40 'Energy Storage and Conversion based on Hydrogen' of the Hydrogen Technology Collaboration Programme of the International Energy Agency, reports on the latest activities of the working group 'Magnesium- and Intermetallic alloys-based Hydrides for Energy Storage'. The following topics are covered by the review: multiscale modelling of hydrides and hydrogen sorption mechanisms; synthesis and processing techniques; catalysts for hydrogen sorption in Mg; Mg-based nanostructures and new compounds; hydrides based on intermetallic TiFe alloys, high entropy alloys, Laves phases, and Pd-containing alloys. Finally, an outlook is presented on current worldwide investments and future research directions for hydrogen-based energy storage

The multigram synthesis of K [Fe S ] starting from K S and FeS is presented, and its electronic and magnetic properties are investigated. The title compound obtains a defect variant of the K[Fe Se ] structure type. Dielectric and impedance measurements indicate a dielectric constant of 1120 at 1 kHz and an outstanding ionic conductivity of 24.37 mS cm at 295 K, which is in the range of the highest reported value for potential solid state electrolytes for potassium ion batteries. The Seebeck coeffcient of the n type conductor amounts to amp; 8722;60 amp; 956;V K at 973 K. The mismatch of the measured electrical resistivity and the predicted metal like band structure by periodic quantum chemical calculations indicates Mott insulating behavior. Magnetometry demonstrates temperature dependent, large exchange biasfields of 35 mT, as a consequence of the coexistence of spin glass and antiferromagnetic orderings due to the iron vacancies in the lattice. In addition, the decreasing training effects of 34 in the exchange bias are identified at temperatures lower than 20 K. These results demonstrate the critical role of iron vacancies in tuning the electronic and magnetic properties and a multifunctional material from abundant and accessible elements

This work proposes an effective thermal activation method with low technical effort for industrially produced titanium-iron-manganese powders (TiFeMn) for hydrogen storage. In this context, the influence of temperature and particle size of TiFeMn on the activation process is systematically studied. The results obtained from this investigation suggest that the activation of the TiFeMn material at temperatures as low as 50 {\deg}C is already possible and that an increase to 90 {\deg}C strongly reduces the incubation time for activation, i.e. the incubation time of the 90 {\deg}C/90 {\deg}C sample is about 0.84 h while ~ 277 h is required for the 50 {\deg}C/50 {\deg}C sample. Selecting TiFeMn particles of larger size also leads to significant improvements in the activation performance of the investigated material. The proposed activation routine makes it possible to overcome the oxide layer existing on the compound surface, which acts as a diffusion barrier for the hydrogen atoms. This activation method induces further cracks and defects in the powder granules, generating new surfaces for hydrogen absorption with greater frequency, and thus leading to faster sorption kinetics in the subsequent absorption-desorption cycles., Comment: This is an accepted manuscript submitted the Journal of Alloys and Compounds in April 2022. The main part has 25 pages, 12 figures, and 2 tables; Supplementary Information has 7 pages, 5 figures, and 1 table

FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the OpenCalphad software, the thermodynamics of the (FeTi)$_{1-x}$H$_{x}$ (0 $\leq x \leq$ 1) system were assessed as a key basis for modeling hydrogenation of FeTi-based alloys. New thermodynamic data were acquired from our experimental pressure-composition-isotherm (PCI) curves, as well as first-principles calculations utilizing density functional theory (DFT). The thermodynamic phase models were carefully selected based on critical analysis of literature information and \emph{ab-initio} investigations. Key thermodynamic properties such as dissociation pressure, formation enthalpies and phase diagrams were calculated in good agreement to our performed experiments and literature-reported data. This work provides an initial perspective, which can be extended to account for higher-order thermodynamic assessments and subsequently enables the design of novel FeTi-based hydrides. In addition, the assessed thermodynamic data can serve as key inputs for kinetic models and hydride microstructure simulations., Comment: 15 pages, 7 figures

Hu et al. reported the hydrogen storage properties of Sc2C and Ti2C based MXene phases utilizing density functional theory (DFT) as implemented in the CASTEP code [1, 2]. Based on such calculations, the authors suggest that the MXenes should be a new family of potential hydrogen storage media. Their results claim a maximum hydrogen storage capacity of 9.0 wt% with an average binding energy of 0.164 eV/H2 in Sc2C MXene indicating Kubas-type interaction between H2 and the MXene. These investigations are of prime importance since they provide insight about further applications of MXenes for hydrogen storage. In these calculations they have used local density approximation (LDA) to estimate the adsorption energies. However, binding energies for H2 with the MXene phases mentioned above obtained from more accurate calculations based on Generalised Gradient Approximation (GGA) and calculation including dispersion correction (GGA + vdW) show very weak binding energy ( ∼ 0.064 e V / H 2 ) suggesting weak physical interactions between H2 and the MXene phases. Our accurate DFT calculations predict that these MXene phases are not suitable for hydrogen storage at realistic conditions. So we conclude that appropriate exchange-correlation functional should be used to extract hydrogen adsorption energies in nano-phases to describe their hydrogen storage properties reliably.