Advances in high entropy oxides: synthesis, structure, properties and beyond

Progress in Materials Science, Journal Year: 2024, Volume and Issue: 148, P. 101385 - 101385

Published: Oct. 10, 2024

Language: Английский

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Predicting Thermochemical Equilibria with Interacting Defects: Sr1−xCexMnO3−δ

PRX Energy, Journal Year: 2024, Volume and Issue: 3(1)

Published: Feb. 16, 2024

Solar thermochemical hydrogen is one of the few potential routes towards direct fuel production from renewable energy sources, but thermodynamic boundary conditions for efficient and economic conversion are challenging. Success or failure a given oxide working material depends on subtle balance between enthalpy entropy contributions in redox processes. Developing mechanistic understanding behavior materials basis atomistic models first-principles calculations an important part advancing technology. One challenge to quantitatively predict equilibria at high concentrations when redox-active defects start interact with each other, thereby impeding formation additional defects. This problem more general importance applications that rely levels off-stoichiometry doping, including, example, batteries, thermoelectrics, ceramic cells. To account such repulsive defect interactions, we introduce statistical mechanics approach, defining expression free interaction based limited sampling configurations density functional theory supercell calculations. The parameterization this contribution as function concentration temperature allows on-the-fly simulation equilibria. approach consistently incorporates finite effects by including leading temperature-dependent case hand, i.e., ideal gas configurational enthalpies entropies. We demonstrate capability utility simulating water splitting processes Sr1−xCexMnO3−δ alloys. Published American Physical Society 2024

Language: Английский

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Manganese-based A-site high-entropy perovskite oxide for solar thermochemical hydrogen production

Journal of Materials Chemistry A, Journal Year: 2023, Volume and Issue: 12(7), P. 3910 - 3922

Published: Dec. 18, 2023

The A-site high-entropy perovskite oxide (La 1/6 Pr Nd Gd Sr Ba )MnO 3 with enhanced hydrogen production, phase stability, and surface oxygen exchange kinetics, offering the potential for tailoring properties in STCH application.

Language: Английский

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A chemometric approach for the design of lanthanum-based high entropy perovskite oxides

Journal of Materials Chemistry C, Journal Year: 2024, Volume and Issue: 12(21), P. 7695 - 7706

Published: Jan. 1, 2024

A chemometric approach was used to investigate the phase stability and oxygen non-stoichiometry of two high entropy perovskites, namely La(CrMnFeCoNi)O 3 La(CrMnFeCoZn)O . This allows rapid screening predict desired material response.

Language: Английский

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Leveraging Persistent Homology Features for Accurate Defect Formation Energy Predictions via Graph Neural Networks

Chemistry of Materials, Journal Year: 2025, Volume and Issue: 37(4), P. 1531 - 1540

Published: Feb. 6, 2025

In machine-learning-assisted high-throughput defect studies, a defect-aware latent representation of the supercell structure is crucial for accurate prediction properties. The performance current graph neural network (GNN) models limited due to fact that properties depend strongly on local atomic configurations near sites and oversmoothing problem GNN. Herein, we demonstrate persistent homology features, which encode topological information chemical environment around each site, can characterize structural defects. Using dataset containing wide spectrum O-based perovskites with all available vacancies as an example, show incorporating along proper choices pooling operations, significantly increases accuracy, MAE reduced by 55%. Those features be easily integrated into state-of-the-art GNN models, including Transformer equivariant network, universally improve their performance. Besides, our model also overcomes convergence issue respect size was present in previous models. Furthermore, using datasets defective BaTiO3 multiple substitutions examples, predict defect–defect interactions accurately. These results suggest effectively machine learning assist accelerated discovery functional defects technological applications.

Language: Английский

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Synthesis, characterization, photocatalytic activity of selenium vacancy in BiSeX and BiSeX/GO (X = Cl、Br、I) photocatalysts

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 116330 - 116330

Published: Feb. 1, 2025

Language: Английский

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Compensation Doping of the Qubit Host Ba2CaWO6-δ

Deleted Journal, Journal Year: 2025, Volume and Issue: unknown, P. 100029 - 100029

Published: Feb. 1, 2025

Language: Английский

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Reconfigurable Ion-Migration Driven Memristor for Multistate Neuromorphic Associative Learning

ACS Photonics, Journal Year: 2025, Volume and Issue: unknown

Published: March 2, 2025

Language: Английский

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Impact of SO₂ on NiFe Nanoparticle Exsolution and Dissolution from LaFe_0.9Ni_0.1O₃ Perovskite Oxides

Chemistry of Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 5, 2025

Ni-doped LaFeO3 perovskite oxide is a promising cathode material for solid electrolysis cells (SOECs) designed CO2/H2O coelectrolysis. The performance of LaFe0.9Ni0.1O3 being investigated under real-world conditions that include exposure to acid gases, such as SO2, relevant SOEC operation. Experiments show exsolves NiFe nanoparticles, along with the formation surface SO42– and SO32– after exposed 200 ppm SO2. This suggests ionic diffusion Ni3+ Fe3+ between bulk remains unaffected throughout exsolution–dissolution–exsolution cycle. Thermochemical water splitting has been employed probe reaction evaluate catalytic properties exsolved nanoparticles. These nanoparticles demonstrated improved hydrogen production compared bare substrates. However, Fe-rich led poor thermocatalytic rapid deactivation at elevated temperatures. Density functional theory (DFT) analysis was utilized validate experimental findings, indicating significantly negative energy over Fe, well stronger binding SO2 Fe than Ni. Computational further presence sulfate promotes aligning results. Overall, this study clarifies how affects structure candidate materials. Future engineering efforts should focus on enhancing nanoparticle exsolution sulfur resistance, which crucial improving capacity La-based oxides electro- in real environments containing gases.

Language: Английский

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Microstructuring of conductivity tuned piezoelectric polydimethylsiloxane/(Ba_0.85Ca_0.15)(Ti_0.90Hf_0.10)O₃ composite for hybrid mechanical energy harvesting

Polymer Composites, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 26, 2025

Abstract Tuning of dipolar polarization, piezoelectricity, and conductivity polydimethylsiloxane (PDMS) along with thin‐film microstructuring has been simultaneously utilized here to improve its piezo‐tribo hybrid mechanical energy harvesting performance. With this intention, a morphotropic phase boundary based highly piezoelectric (Ba 0.85 Ca 0.15 )(Ti 0.90 Hf 0.10 )O 3 (BCHT) filler incorporated into PDMS develop flexible composite films. The PDMS/BCHT composites further tuned by the addition varied amounts multi‐walled carbon nanotubes (MWCNTs). Piezoelectric nanogenerators (PENGs) (HNGs) have then developed on these ternary composites. increase in films (via enhanced MWCNT addition), both performances corresponding improved significantly. Microstructuring optimized done via optical lithography, which output power density HNG from ~200 μW/cm 2 almost ~500 . Highlights Polydimethylsiloxane (PDMS)/(Ba were developed. Space charge polarization (MWCNTs) addition. (PENGs HNGs) defects performance devices. film augmented HNG.

Language: Английский

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