Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction*.

ABSTRACT: Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such properties. Too vast, however, to traverse without the proper tools. Here, we report the use of Bayesian optimization on a model based on density functional theory (DFT) to predict the most active compositions for the electrochemical oxygen reduction reaction (ORR) with the least possible number of sampled compositions for the two HEAs Ag-Ir-Pd-Pt-Ru and Ir-Pd-Pt-Rh-Ru. The discovered optima are then scrutinized with DFT and subjected to experimental validation where optimal catalytic activities are verified for Ag-Pd, Ir-Pt, and Pd-Ru binary alloys. This study offers insight into the number of experiments needed for optimizing the vast compositional space of multimetallic alloys which has been determined to be on the order of 50 for ORR on these HEAs.

SUBMITTER: Pedersen JK

PROVIDER: S-EPMC8596574 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Theoretical Optimization of Compositions of High-Entropy Oxides for the Oxygen Evolution Reaction.

Project description:High-entropy oxides are oxides consisting of five or more metals incorporated in a single lattice, and the large composition space suggests that properties of interest can be readily optimised. For applications within catalysis, the different local atomic environments result in a distribution of binding energies for the catalytic intermediates. Using the oxygen evolution reaction on the rutile (110) surface as example, here we outline a strategy for the theoretical optimization of the composition. Density functional theory calculations performed for a limited number of sites are used to fit a model that predicts the reaction energies for all possible local atomic environments. Two reaction pathways are considered; the conventional pathway on the coordinatively unsaturated sites and an alternative pathway involving transfer of protons to a bridging oxygen. An explicit model of the surface is constructed to describe the interdependency of the two pathways and identify the composition that maximizes catalytic activity.

| S-EPMC9314724 | biostudies-literature

Polymorphism in a high-entropy alloy.

Project description:Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiation X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. As pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.

| S-EPMC5461481 | biostudies-literature

Ordered mesoporous porphyrinic carbons with very high electrocatalytic activity for the oxygen reduction reaction.

Project description:The high cost of the platinum-based cathode catalysts for the oxygen reduction reaction (ORR) has impeded the widespread application of polymer electrolyte fuel cells. We report on a new family of non-precious metal catalysts based on ordered mesoporous porphyrinic carbons (M-OMPC; M = Fe, Co, or FeCo) with high surface areas and tunable pore structures, which were prepared by nanocasting mesoporous silica templates with metalloporphyrin precursors. The FeCo-OMPC catalyst exhibited an excellent ORR activity in an acidic medium, higher than other non-precious metal catalysts. It showed higher kinetic current at 0.9 V than Pt/C catalysts, as well as superior long-term durability and MeOH-tolerance. Density functional theory calculations in combination with extended X-ray absorption fine structure analysis revealed a weakening of the interaction between oxygen atom and FeCo-OMPC compared to Pt/C. This effect and high surface area of FeCo-OMPC appear responsible for its significantly high ORR activity.

| S-EPMC3779849 | biostudies-other

Superconductivity in a uranium containing high entropy alloy.

Project description:High entropy alloys (HEA) are an unusual class of materials where mixtures of elements are stochastically arrayed on a simple crystalline lattice. These systems exhibit remarkable functionality, often along several distinct axes: e.g., the examples [TaNb]1-x(TiZrHf)x are high strength and damage resistant refractory metals that also exhibit superconductivity with large upper critical fields. Here we report the discovery of an f-electron containing HEA, [TaNb]0.31(TiUHf)0.69, which is the first to include an actinide ion. Similar to the Zr-analogue, this material crystallizes in a body-centered cubic lattice with the lattice constant a?=?3.41(1) Å and exhibits phonon mediated superconductivity with a transition temperatures Tc???3.2?K and upper critical fields Hc2???6.4?T. These results expand this class of materials to include actinide elements, shows that superconductivity is robust in this sub-group, and opens the path towards leveraging HEAs as functional waste forms for a variety of radioisotopes.

| S-EPMC7070041 | biostudies-literature

Molecular Engineering toward High-Crystallinity Yet High-Surface-Area Porous Carbon Nanosheets for Enhanced Electrocatalytic Oxygen Reduction.

Project description:Carbon-based nanomaterials have been regarded as promising non-noble metal catalysts for renewable energy conversion system (e.g., fuel cells and metal-air batteries). In general, graphitic skeleton and porous structure are both critical for the performances of carbon-based catalysts. However, the pursuit of high surface area while maintaining high graphitization degree remains an arduous challenge because of the trade-off relationship between these two key characteristics. Herein, a simple yet efficient approach is demonstrated to fabricate a class of 2D N-doped graphitized porous carbon nanosheets (GPCNSs) featuring both high crystallinity and high specific surface area by utilizing amine aromatic organoalkoxysilane as an all-in-one precursor and FeCl3 ·6H2 O as an active salt template. The highly porous structure of the as-obtained GPCNSs is mainly attributed to the alkoxysilane-derived SiOx nanodomains that function as micro/mesopore templates; meanwhile, the highly crystalline graphitic skeleton is synergistically contributed by the aromatic nucleus of the precursor and FeCl3 ·6H2 O. The unusual integration of graphitic skeleton with porous structure endows GPCNSs with superior catalytic activity and long-term stability when used as electrocatalysts for oxygen reduction reaction and Zn-air batteries. These findings will shed new light on the facile fabrication of highly porous carbon materials with desired graphitic structure for numerous applications.

| S-EPMC8787383 | biostudies-literature

Efficient oxygen reduction catalysis by subnanometer Pt alloy nanowires.

Project description:The common knowledge is that Pt and Pt alloy nanoparticles (NPs) less than 2 nm are not desirable for oxygen reduction reaction (ORR). However, whether the same trend is expected in Pt-based nanowires (NWs) and nanoplates remains questionable because there is no scalable approach to make such Pt nanostructures. We report a general approach for preparing subnanometer Pt alloy NWs with a diameter of only 4 to 5 atomic layer thickness, ranging from monometallic Pt NWs to bimetallic PtNi and PtCo NWs and to trimetallic PtNiCo NWs. In a sharp contrast to Pt alloy NPs, the subnanometer Pt alloy NWs demonstrate exceptional mass and specific activities of 4.20 A/mg and 5.11 mA/cm2 at 0.9 V versus reversible hydrogen electrode (RHE), respectively, 32.3 and 26.9 times higher than those of the commercial Pt/C. Density functional theory simulations reveal that the enhanced ORR activities are attributed to the catalytically active sites on high-density (111) facets in the subnanometer Pt alloy NWs. They are also very stable under the ORR condition with negligible activity decay over the course of 30,000 cycles. Our work presents a new approach to maximize Pt catalytic efficiency with atomic level utilization for efficient heterogeneous catalysis and beyond.

| S-EPMC5325541 | biostudies-literature

Ultrahigh high-strain-rate superplasticity in a nanostructured high-entropy alloy.

Project description:Superplasticity describes a material's ability to sustain large plastic deformation in the form of a tensile elongation to over 400% of its original length, but is generally observed only at a low strain rate (~10-4 s-1), which results in long processing times that are economically undesirable for mass production. Superplasticity at high strain rates in excess of 10-2 s-1, required for viable industry-scale application, has usually only been achieved in low-strength aluminium and magnesium alloys. Here, we present a superplastic elongation to 2000% of the original length at a high strain rate of 5 × 10-2 s-1 in an Al9(CoCrFeMnNi)91 (at%) high-entropy alloy nanostructured using high-pressure torsion. The high-pressure torsion induced grain refinement in the multi-phase alloy combined with limited grain growth during hot plastic deformation enables high strain rate superplasticity through grain boundary sliding accommodated by dislocation activity.

| S-EPMC7264233 | biostudies-literature

Synthesis and Characterizations of Zinc Oxide on Reduced Graphene Oxide for High Performance Electrocatalytic Reduction of Oxygen.

Project description:Electrocatalysts for the oxygen reduction (ORR) reaction play an important role in renewable energy technologies, including fuel cells and metal-air batteries. However, development of cost effective catalyst with high activity remains a great challenge. In this feature article, a hybrid material combining ZnO nanoparticles (NPs) with reduced graphene oxide (rGO) is applied as an efficient oxygen reduction electrocatalyst. It is fabricated through a facile one-step hydrothermal method, in which the formation of ZnO NPs and the reduction of graphene oxide are accomplished simultaneously. Transmission electron microscopy and scanning electron microscopy profiles reveal the uniform distribution of ZnO NPs on rGO sheets. Cyclic voltammograms, rotating disk electrode and rotating ring disk electrode measurements demonstrate that the hierarchical ZnO/rGO hybrid nanomaterial exhibits excellent electrocatalytic activity for ORR in alkaline medium, due to the high cathodic current density (9.21 × 10-5 mA/cm²), positive onset potential (-0.22 V), low H?O? yield (less than 3%), and high electron transfer numbers (4e from O? to H?O). The proposed catalyst is also compared with commercial Pt/C catalyst, comparable catalytic performance and better stability are obtained. It is expected that the ZnO/rGO hybrid could be used as promising non-precious metal cathode in alkaline fuel cells.

| S-EPMC6321287 | biostudies-literature

A high-entropy alloy with hierarchical nanoprecipitates and ultrahigh strength.

Project description:High-entropy alloys (HEAs) are a class of metallic materials that have revolutionized alloy design. They are known for their high compressive strengths, often greater than 1 GPa; however, the tensile strengths of most reported HEAs are limited. Here, we report a strategy for the design and fabrication of HEAs that can achieve ultrahigh tensile strengths. The proposed strategy involves the introduction of a high density of hierarchical intragranular nanoprecipitates. To establish the validity of this strategy, we designed and fabricated a bulk Fe25Co25Ni25Al10Ti15 HEA to consist of a principal face-centered cubic (fcc) phase containing hierarchical intragranular nanoprecipitates. Our results show that precipitation strengthening, as one of the main strengthening mechanisms, contributes to a tensile yield strength (?0.2) of ~1.86 GPa and an ultimate tensile strength of ~2.52 GPa at room temperature, which heretofore represents the highest strength reported for an HEA with an appreciable failure strain of ~5.2%.

| S-EPMC6184785 | biostudies-literature

Small-scale mechanical behavior of a eutectic high entropy alloy.

Project description:Eutectic high entropy alloys, with lamellar arrangement of solid solution phases, represent a new paradigm for simultaneously achieving high strength and ductility, thereby circumventing this well-known trade-off in conventional alloys. However, dynamic strengthening mechanisms and phase-boundary interactions during external loading remain unclear for these eutectic systems. In this study, small-scale mechanical behavior was evaluated for AlCoCrFeNi2.1 eutectic high entropy alloy, consisting of a lamellar arrangement of L12 and B2 solid-solution phases. The ultimate tensile strength was 1165 MPa with ductility of ~18% and ultimate compressive strength was 1863 MPa with a total compressive fracture strain of ~34%. Dual mode fracture was observed with ductile failure for L12 phase and brittle mode for B2 phase. Phase-specific mechanical tests using nano-indentation and micro-pillar compression showed higher hardness and strength and larger strain rate sensitivity for B2 compared with L12. Micro-pillars on B2 phase deformed by plastic barreling while L12 micro-pillars showed high density of slip steps due to activation of more slip systems and homogenous plastic flow. Mixed micro-pillars containing both the phases exhibited dual yielding behavior while the interface between L12 and B2 was well preserved without any sign of separation or cracking. Phase-specific friction analysis revealed higher coefficient of friction for B2 compared to L12. These results will pave the way for fundamental understanding of phase-specific contribution to bulk mechanical response of concentrated alloys and help in designing structural materials with high fracture toughness.

| S-EPMC7021732 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data