A5063057115- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Advanced Memory and Neural Computing
- Electrocatalysts for Energy Conversion
- Machine Learning in Materials Science
- Inorganic Chemistry and Materials
- Advanced battery technologies research
- Thermal Expansion and Ionic Conductivity
- Conducting polymers and applications
- Advanced Battery Technologies Research
- Semiconductor materials and interfaces
- Electrochemical Analysis and Applications
- High Entropy Alloys Studies
- Advanced Materials Characterization Techniques
- Semiconductor materials and devices
- Transition Metal Oxide Nanomaterials
- Fullerene Chemistry and Applications
- Catalysis and Oxidation Reactions
- Ion-surface interactions and analysis
- Advanced Chemical Physics Studies
- Electronic and Structural Properties of Oxides
- Advancements in Solid Oxide Fuel Cells
- Catalytic Processes in Materials Science
- X-ray Diffraction in Crystallography
- Extraction and Separation Processes
RWTH Aachen University
2023-2025
Jülich Aachen Research Alliance
2023-2025
Forschungszentrum Jülich
2022-2025
Abstract The high‐entropy approach is applied to monoclinic Prussian White (PW) Na‐ion cathodes address the issue of unfavorable multilevel phase transitions upon electrochemical cycling, leading poor stability and capacity decay. A series Mn‐based samples with up six metal species sharing N‐coordinated positions was synthesized. material composition Na 1.65 Mn 0.4 Fe 0.12 Ni Cu Co Cd [Fe(CN) 6 ] 0.92 □ 0.08 ⋅ 1.09H 2 O found exhibit superior cyclability over medium/low‐entropy conventional...
Abstract The high‐entropy approach is applied to monoclinic Prussian White (PW) Na‐ion cathodes address the issue of unfavorable multilevel phase transitions upon electrochemical cycling, leading poor stability and capacity decay. A series Mn‐based samples with up six metal species sharing N‐coordinated positions was synthesized. material composition Na 1.65 Mn 0.4 Fe 0.12 Ni Cu Co Cd [Fe(CN) 6 ] 0.92 □ 0.08 ⋅ 1.09H 2 O found exhibit superior cyclability over medium/low‐entropy conventional...
This study explores multi-component garnet-based materials as solid electrolytes for all-solid-state lithium batteries. Through a combination of computational and experimental approaches, we investigate the thermodynamic structural properties lanthanum zirconium oxide garnets doped with various elements. Applying density functional theory, influence dopants on stability these was studied. Probable atomic configurations their impact materials’ were investigated focus understanding stability,...
Garnet-type solid electrolytes stand out as promising Li-ion conductors for the next-generation batteries. It has been demonstrated that inherent properties of garnets can be tailored by introducing various dopants into their crystal structures. Recently, there a growing interest in concept high entropy stabilization materials design. In this study, we synthesized high-entropy denoted Li 6 La 3 Zr 0.7 Ti 0.3 Ta 0.5 Sb O 12 (LLZTTSO), wherein Ti, Sb, and occupy site. The formation cubic...
Atomistic structure and stability of Li-rich high-entropy layered oxide cathode materials are studied. A significant structural change including Li/Ni interchange, TM migration, secondary phase formation leading to capacity fading is found.
Efficient electrochemical energy storage and conversion require high performance electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation-based effort made by Institute of Energy Climate Research at Forschungszentrum Jülich (IEK-13) partner institutions aimed improvement computational methodologies providing molecular level understanding We focus on discussing correct computation electronic structure, oxidation states related redox reactions, phase...
Energy materials with disorder in site occupation are challenging for computational studies due to an exponential scaling of the configuration space. We herein present a grand-canonical optimization method that enables use quantum annealing (QA) sampling ionic ground state. The relies on Legendre transformation Coulomb energy cost function strongly reduces effective coupling strengths fully connected problem, which is essential effectiveness QA. approach expected be applicable variety problems.
Graphical Abstract The high-entropy approach is applied to a monoclinic Prussian white material, introducing an innovative concept for developing robust cathodes use in Na-ion batteries. In their Research Article (e202315371), Torsten Brezesinski, Ben Breitung, Yanjiao Ma and co-workers demonstrate that enhanced performance linked increased configurational entropy, proposed mechanism underscores the synergistic effects of suppressing phase transitions mitigating gas evolution.
Abstract Non‐volatile memristors dynamically switch between high (HRS) and low resistance states (LRS) in response to electrical stimuli, essential for electronic memories, neuromorphic computing, artificial intelligence. High‐entropy Prussian blue analogs (HE‐PBAs) are promising insertion‐type battery materials due their diverse composition, structural integrity, favorable ionic conductivity. This work proposes a non‐volatile, bipolar memristor based on HE‐PBA. The device, featuring an...
Configurational sampling is an exponentially scaling problem widely encountered in computational materials research. Quantum computing techniques can provide new solutions to such classically hard-to-solve problems. Here, the authors introduce a method that enables use of quantum annealing determine ionic ground state configuration battery material. The relies on grand-canonical transformation energy cost function strongly reduces effective coupling strengths interaction graph, which...
Fundamental understanding of electrochemical interfaces is a prerequisite for designing well performing and economically viable electrocatalyst materials. The rapid increase in supercomputing power accompanied by methodical improvements atomistic simulations enables an accelerated computer-aided materials design process. Our research this context integrates theory advanced simulation methods to decipher the relations between structure, properties performance [1-4]. presentation emphasizes...
The availability of well performing and cost efficient energy storage devices is utmost importance for a smooth transition to sustainable energy. Lithium-ion batteries (LIBs) have been successfully commercialized widely used in various portable devices. Functional materials with higher voltages greater capacity are needed further boost the density these batteries. Recently, high-entropy (HEMs), their unique structural characteristics tunable functional properties, actively investigated by...