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Register a new userBayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction
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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 systems. This study offers insight into the number of experiments needed for exploring the vast compositional space of multimetallic alloys which has been determined to be on the order of 50 for ORR on these HEAs.
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The four-electron oxygen reduction reaction on Pt catalyst in alkaline solution undergoes proton transfer via tunneling mechanism. The hydrogen/deuterium kinetic isotopic rate constant ratio (kH/kD ) = 32 in a low overpotential region, indicating the importance of the quantum-proton-tunneling at the rate-determining step (RDS). However, kH/kD goes down to 3 in a high overpotential region, suggesting the classical proton-transfer (PT) scheme. Therefore, there is a quantum-to-classical transition of PT process as a function of potential, which is confirmed by theoretical study.
Electrocatalysts for bifunctional oxygen reduction (ORR) and oxygen evolution reaction (OER) are commonly studied under hydrodynamic conditions, rendering the use of binders necessary to ensure the mechanical stability of the electrode films. The presence of a binder, however, may influence the properties of the materials under examination to an unknown extent. Herein, we investigate the impact of Nafion on a highly active ORR/OER catalyst consisting of MnFeNi oxide nanoparticles supported on multi-walled carbon nanotubes. Electrochemical studies revealed that, in addition to enhancing the mechanical stability and particle connectivity, Nafion poses a major impact on the ORR selectivity, which correlates with a decrease in the valence state of Mn according to X-ray absorption spectroscopy. These findings call for awareness regarding the use of electrode additives, since in some cases the extent of their impact on the properties of electrode films cannot be regarded as negligible.
With important application prospects, eutectic high entropy alloys have received extensive attention for their excellent strength and ductility in a large temperature range. The excellent casting characteristics of eutectic high entropy alloys make it possible to achieve well manufacturability of selective laser melting. For the first time, we have achieved crack-free eutectic high entropy alloy fabricated by selective laser melting, which has excellent mechanical properties in a wide temperature range of -196 degrees Celsius~760 degrees Celsius due to ultra-fine eutectic lamellar spacing of 150 ~ 200nm and lamellar colony of 2 ~ 6 {mu}m. Specifically, the room temperature tensile strength exceeds 1400MPa and the elongation is more than 20%, significantly improved compared with those manufactured by other techniques with lower cooling rate.
Research on high-entropy-alloy (HEA) superconductors is a growing field in material science. In this study, we explored new HEA-type superconductors and discovered a CuAl2-type superconductor Co0.2Ni0.1Cu0.1Rh0.3Ir0.3Zr2 with a HEA-type transition metal site. A superconducting transition was observed at 8.0 K after electrical resistivity, magnetization, and specific heat measurements. The bulk characteristics of the superconductivity were confirmed through the specific heat measurements. The discovery of superconductivity in HEA-type Co0.2Ni0.1Cu0.1Rh0.3Ir0.3Zr2 will provide a novel pathway to explore new HEA-type superconductors and investigate the relationship between the mixing entropy and superconductivity of HEA-type compounds.
A high-entropy-alloy-type (HEA-type) superconductor is new category of highly disordered superconductors. Therefore, finding brand-new superconducting characteristics in the HEA-type superconductors would open new avenue to investigate the relationship between structural disorder and superconductivity. Here, we report on the remarkable broadening of specific heat jump near a superconducting transition tempreature (Tc) in transition-metal zirconides (TrZr2) with different mixing entropy ({Delta}Smix) at the Tr site. With increasing {Delta}Smix, the superconducting transition seen in specific heat became broader, whereas those seen in magnetization were commonly sharp. Therefore the broadening of specific heat jump would be related to the microscopic inhomogeneity of the formation of Cooper pairs behind the emergence of bulk superconductivity states.
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