Correction to "Heusler Alloys: A Group of Novel Catalysts".
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ABSTRACT:
SUBMITTER: Kojima T
PROVIDER: S-EPMC6644929 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:In this study, we investigated the catalytic properties of various Heusler alloys for the hydrogenation of propyne and the oxidation of carbon monoxide. For propyne hydrogenation, Co2FeGe alloy showed a higher activity than that of elemental Co, where neither Fe nor Ge showed any activity. This clearly indicates an alloying effect. For the oxidation of carbon monoxide, although most alloys showed a significant change in catalytic activity during measurement due to an irreversible oxidation of the alloy, Co2TiSn alloy showed a very small change. The results indicate that the catalytic activity and stability of a Heusler alloy can be tuned by employing an appropriate set of elements.
| S-EPMC6641123 | biostudies-literature
Project description:Heusler alloys exhibiting magnetic and martensitic transitions enable applications like magnetocaloric refrigeration and actuation based on the magnetic shape memory effect. Their outstanding functional properties depend on low hysteresis losses and low actuation fields. These are only achieved if the atomic positions deviate from a tetragonal lattice by periodic displacements. The origin of the so-called modulated structures is the subject of much controversy: They are either explained by phonon softening or adaptive nanotwinning. Here we used large-scale density functional theory calculations on the Ni2MnGa prototype system to demonstrate interaction energy between twin boundaries. Minimizing the interaction energy resulted in the experimentally observed ordered modulations at the atomic scale, it explained that a/b twin boundaries are stacking faults at the mesoscale, and contributed to the macroscopic hysteresis losses. Furthermore, we found that phonon softening paves the transformation path towards the nanotwinned martensite state. This unified both opposing concepts to explain modulated martensite.
| S-EPMC5981613 | biostudies-literature
Project description:In this work, two kinds of competition between different Heusler structure types are considered, one is the competition between XA and L21 structures based on the cubic system of full-Heusler alloys, Pd2 YZ (Y = Co, Fe, Mn; Z = B, Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Sb). Most alloys prefer the L21 structure; that is, Pd atoms tend to occupy the a (0, 0, 0) and c (0.5, 0.5, 0.5) Wyckoff sites, the Y atom is generally located at site b (0.25, 0.25, 0.25), and the main group element Z has a preference for site d (0.75, 0.75, 0.75), meeting the well known site-preference rule. The difference between these two cubic structures in terms of their magnetic and electronic properties is illustrated further by their phonon dispersion and density-of-states curves. The second type of competition that was subjected to systematic study was the competitive mechanism between the L21 cubic system and its L10 tetragonal system. A series of potential tetragonal distortions in cubic full-Heusler alloys (Pd2 YZ) have been predicted in this work. The valley-and-peak structure at, or in the vicinity of, the Fermi level in both spin channels is mainly attributed to the tetragonal ground states according to the density-of-states analysis. ?E M is defined as the difference between the most stable energy values of the cubic and tetragonal states; the larger the value, the easier the occurrence of tetragonal distortion, and the corresponding tetragonal structure is stable. Compared with the ?E M values of classic Mn2-based tetragonal Heusler alloys, the ?E M values of most Pd2CoZ alloys in this study indicate that they can overcome the energy barriers between cubic and tetragonal states, and possess possible tetragonal transformations. The uniform strain has also been taken into consideration to further investigate the tetragonal distortion of these alloys in detail. This work aims to provide guidance for researchers to further explore and study new magnetic functional tetragonal materials among the full-Heusler alloys.
| S-EPMC6400188 | biostudies-literature
Project description:Rapidly quenched ternary Ni-Mn-T (T?=?In, Sn) alloys exhibit features associated with magnetic skyrmions, so that XRD, TEM, EDS, SAED and HREM investigations were carried out for structural characterization on the two alloy systems. In this paper, we report a new type of Mn-rich Heusler compound with a cubic unit cell, a?=?0.9150?nm in Ni-Mn-In and a?=?0.9051?nm in Ni-Mn-Sn, which coexist with a Ni-rich full-Heusler compound with defects, a?=?0.6094?nm in Ni-Mn-In and a?=?0.6034?nm in Ni-Mn-Sn. A further analysis of the experimental results reveals a close structural relationship between these two compounds.
| S-EPMC6533245 | biostudies-literature
Project description:Topologically non-trivial electronic structure is a feature of many rare-earth half-Heusler alloys, which host atoms with high spin-orbit coupling bringing in the non-triviality. In this article, using the first-principles simulations, rare-earth half-Heusler YPdBi, ScPdBi, LaPdBi, LuPdBi, YPtBi and LuPtBi alloys are studied under strain to reveal multiple band inversions associated with topological phase transitions. From our simulations we find that, as a result of first band-inversion, the Brillouin zone of the diamagnetic half-Heusler alloys hosts eight triple points whereas, the second band inversion causes the emergence of sixteen more triple points. These band-inversions are observed to be independent of the spin-orbit coupling and are the reason behind increasing occupation of bismuth 7s orbitals as volume of the unit cell increases. The surface electronic transport in different triple point semi-metallic phases is found to evolve under strain, as the number of Fermi arcs change due to multiple band inversions. Once the second band inversion occurs, further application of tensile strain does not increase the number of triple points and Fermi arcs. However, increasing tensile strain (or decreasing compressive strain) pushes the triple point crossing to higher momenta, making them more effective as source of highly mobile electrons. These observations make a pathway to tune the bulk as well as surface transport through these semi-metals by application of tensile or compressive strain depending on the unstrained relative band-inversion strength of the material.
| S-EPMC8187712 | biostudies-literature
Project description:Heusler alloys (X 2 YZ) are well-established intermetallic compound materials in various fields because their function can be precisely adjusted by elemental substitution (e.g., X 2 YZ 1-x Z' x ). Although intermetallic compound catalysts started attracting attention recently, catalysis researchers are not familiar with Heusler alloys. We report their potential as novel catalysts focusing on the selective hydrogenation of alkynes. We found that Co2MnGe and Co2FeGe alloys have great alkene selectivity. Mutual substitution of Mn and Fe (Co2Mn x Fe1-x Ge) enhanced the reaction rate without changing selectivity. The substitution of Ga for Ge decreased the selectivity but increased the reaction rate monotonically with Ga composition. Elucidation of these mechanisms revealed that the fine tuning of catalytic properties is possible in Heusler alloys by separately using ligand and ensemble effects of elemental substitution.
| S-EPMC6195335 | biostudies-literature
Project description:Research in functional magnetic materials often employs thin films as model systems for finding new chemical compositions with promising properties. However, the scale-up of thin films towards bulk-like structures is challenging, since the material synthesis conditions are entirely different for thin films and e.g. rapid quenching methods. As one of the consequences, the type and degree of order in thin films and melt-spun ribbons are usually different, leading to different magnetic properties. In this work, using the example of magnetocaloric Ni-Co-Mn-Al melt-spun ribbons and thin films, we show that the excellent functional properties of the films can be reproduced also in ribbons, if an appropriate heat treatment is applied, that installs the right degree of order in the ribbons. We show that some chemical disorder is needed to get a pronounced and sharp martensitic transition. Increasing the order with annealing improves the magnetic properties only up to a point where selected types of disorder survive, which in turn compromise the magnetic properties. These findings allow us to understand the impact of the type and degree of disorder on the functional properties, paving the way for a faster transfer of combinatorial thin film research towards bulk-like materials for magnetic Heusler alloys.
| S-EPMC6002362 | biostudies-literature
Project description:In this work we present a theoretical study of the effect of disorder on spin polarisation at the Fermi level, and the disorder formation energies for Co₂FexMn1-xSi (CFMS) alloys. The electronic calculations are based on density functional theory with a Hubbard U term. Chemical disorders studied consist of swapping Co with Fe/Mn and Co with Si; in all cases we found these are detrimental for spin polarisation, i.e., the spin polarisation not only decreases in magnitude, but also can change sign depending on the particular disorder. Formation energy calculation shows that Co-Si disorder has higher energies of formation in CFMS compared to Co₂MnSi and Co₂FeSi, with maximum values occurring for x in the range 0.5-0.75. Cross-sectional structural studies of reference Co₂MnSi, Co₂Fe0.5Mn0.5Si, and Co₂FeSi by Z-contrast scanning transmission electron microscopy are in qualitative agreement with total energy calculations of the disordered structures.
| S-EPMC5453278 | biostudies-other
Project description:The nascent field of nanotechnology-enabled metallurgy has great potential. However, the role of eutectic alloys and the nature of alloy solidification in this field are still largely unknown. To demonstrate one of the promises of liquid metals in the field, we explore a model system of catalytically active Bi-Sn nano-alloys produced using a liquid-phase ultrasonication technique and investigate their phase separation, surface oxidation, and nucleation. The Bi-Sn ratio determines the grain boundary properties and the emergence of dislocations within the nano-alloys. The eutectic system gives rise to the smallest grain dimensions among all Bi-Sn ratios along with more pronounced dislocation formation within the nano-alloys. Using electrochemical CO2 reduction and photocatalysis, we demonstrate that the structural peculiarity of the eutectic nano-alloys offers the highest catalytic activity in comparison with their non-eutectic counterparts. The fundamentals of nano-alloy formation revealed here may establish the groundwork for creating bimetallic and multimetallic nano-alloys.
| S-EPMC6789138 | biostudies-literature
Project description:Given a desired property, locating relevant materials is always highly desired but very challenging in a range of areas, including heterogeneous catalysis. Obviously, object-oriented design/screening is an ideal solution to this problem. Herein, we develop an inverse catalyst design workflow in Python (CATIDPy) that utilizes a genetic-algorithm-based global optimization method to guide on-the-fly density functional theory calculations, successfully realizing the highly accelerated location of active single-atom alloy (SAA) catalysts for the hydrogen evolution reaction (HER). 70 binary and 752 ternary SAA candidate catalysts are identified for the HER. Furthermore, via considering the segregation stability and cost of materials, we extracted 6 binary and 142 ternary SAA candidate catalysts that are recommended for experimental synthesis. Remarkably, guided by these theoretical identifications, homogeneously dispersed Ni-based bimetallic catalysts (e.g., NiMo, NiAl, Ni3Al, NiGa, and NiIn) were synthesized experimentally to test the reliability of the CATIDPy workflow, and they showed superior HER performance to bare Ni foam, indicating huge potential for use in real-world water electrolysis techniques. Perhaps more importantly, these results demonstrate the capacity of such a proposed approach for investigating unexplored chemical spaces to efficiently design promising catalysts without knowledge from the expert domain, which has far-reaching implications.
| S-EPMC8356813 | biostudies-literature