A5100344385- Electrocatalysts for Energy Conversion
- Advancements in Battery Materials
- Additive Manufacturing Materials and Processes
- High Entropy Alloys Studies
- Intermetallics and Advanced Alloy Properties
- Machine Learning in Materials Science
- Advanced Battery Materials and Technologies
- High-Temperature Coating Behaviors
- Advanced Photocatalysis Techniques
- Advanced battery technologies research
- Advanced Materials Characterization Techniques
- Advanced Battery Technologies Research
- Catalytic Processes in Materials Science
- MXene and MAX Phase Materials
- Supercapacitor Materials and Fabrication
- Titanium Alloys Microstructure and Properties
- Advanced Chemical Physics Studies
- Electrochemical Analysis and Applications
- nanoparticles nucleation surface interactions
- Metal and Thin Film Mechanics
- Advanced materials and composites
- Advanced Fluorescence Microscopy Techniques
- Fuel Cells and Related Materials
- Extraction and Separation Processes
- Advanced ceramic materials synthesis
National Engineering Research Center of Electromagnetic Radiation Control Materials
2025
University of Electronic Science and Technology of China
2022-2025
State Key Laboratory of Electronic Thin Films and Integrated Devices
2025
Anhui University
2025
University at Buffalo, State University of New York
2023-2025
China Aerodynamics Research and Development Center
2021-2025
Materials Design (France)
2025
Illinois Institute of Technology
2015-2024
Hunan University
2019-2024
Yangzhou University
2024
Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce Materials Project (www.materialsproject.org), a core program Genome Initiative that uses high-throughput computing to uncover properties all known inorganic materials. This open dataset can be accessed through multiple channels both interactive exploration data mining. The also seeks create open-source platforms developing robust, sophisticated analyses....
The exact role of a defect structure on transition metal compounds for electrocatalytic oxygen evolution reaction (OER), which is very dynamic process, remains unclear. Studying the structure-activity relationship defective electrocatalysts under operando conditions crucial understanding their intrinsic mechanism and behavior sites. Co3O4 with rich vacancy (VO) has been reported to efficiently catalyze OER. Herein, we constructed pure spinel VO-rich as catalyst models study investigate sites...
Abstract The elastic constant tensor of an inorganic compound provides a complete description the response material to external stresses in limit. It thus fundamental insight into nature bonding material, and it is known correlate with many mechanical properties. Despite importance tensor, has been measured for very small fraction all compounds, situation that limits ability materials scientists develop new targeted responses. To address this deficiency, we present here largest database...
Summary This paper introduces FireWorks, a workflow software for running high‐throughput calculation workflows at supercomputing centers. FireWorks has been used to complete over 50 million CPU‐hours worth of computational chemistry and materials science calculations the National Energy Research Supercomputing Center. It designed serve demanding computing needs these applications, with extensive support (i) concurrent execution through job packing, (ii) failure detection correction, (iii)...
High interfacial resistance in Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub>(LLZO)/Li cells is correlated with the presence of Li<sub>2</sub>CO<sub>3</sub>on LLZO surfaces.
Cubic garnet phases based on Al-substituted Li7La3Zr2O12 (LLZO) have high ionic conductivities and exhibit good stability versus metallic lithium, making them of particular interest for use in next-generation rechargeable battery systems. However, interfacial impedances precluded their successful utilization such devices until the present. Careful engineering surface microstructure, especially grain boundaries, is critical to achieving low resistances enabling long-term stable cycling with...
Abstract The nitrogenous nucleophile electrooxidation reaction (NOR) plays a vital role in the degradation and transformation of available nitrogen. Focusing on NOR mediated by β‐Ni(OH) 2 electrode, we decipher mechanism nucleophile. For two‐step NOR, proton‐coupled electron transfer (PCET) is bridge between electrocatalytic dehydrogenation from to β‐Ni(OH)O, spontaneous dehydrogenative oxidation reaction. This theory can give good explanation for hydrazine primary amine reactions, but...
Single-atom catalysts (SACs) have enormous significance in heterogeneous catalysis.
Abstract Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class materials, for only small fraction all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In work we employ first-principles calculations based on density functional perturbation theory to compute piezoelectric...
The interfacial resistances of symmetrical lithium cells containing Al-substituted Li7La3Zr2O12 (LLZO) solid electrolytes are sensitive to their microstructures and histories exposure air. Air LLZO samples with large grain sizes (∼150 μm) results in dramatically increased impedances them, compared those pristine large-grained samples. In contrast, a much smaller difference is seen between small-grained (∼20 air-exposed A combination soft X-ray absorption (sXAS) Raman spectroscopy, probing...
Abstract Materials scientists increasingly employ machine or statistical learning (SL) techniques to accelerate materials discovery and design. Such pursuits benefit from pooling training data across, thus being able generalize predictions over, k -nary compounds of diverse chemistries structures. This work presents a SL framework that addresses challenges in science applications, where datasets are but modest size, extreme values often interest. Our advances include the application power...
Significance Crystallization from solution is a materials synthesis process common both in nature and the laboratory. Unlike conventional high-temperature solid-state synthesis, solution-based syntheses often yield metastable phases, contrary to expectations equilibrium thermodynamics. Using recently developed ab initio scheme calculate surface energy of critical nucleus with aqueous environment, we present framework compare relative nucleation rates between competing polymorphs as function...
An overview of computed thermoelectric properties for more than 48 000 inorganic compounds from the Materials Project (MP).
Dielectrics are an important class of materials that ubiquitous in modern electronic applications. Even though their properties for the performance devices, number compounds with known dielectric constant is on order a few hundred. Here, we use Density Functional Perturbation Theory as way to screen and refractive index fast computationally efficient way. Our results constitute largest tensors database date, containing 1,056 compounds. Details regarding computational methodology technical...
Abstract Severe distortion is one of the four core effects in single‐phase high‐entropy alloys (HEAs) and contributes significantly to yield strength. However, connection between atomic‐scale lattice macro‐scale mechanical properties through experimental verification has yet be fully achieved, owing two critical challenges: 1) difficulty development homogeneous solid‐solution HEAs 2) ambiguity describing related measurements calculations. A body‐centered‐cubic (BCC) refractory HEA,...
Abstract Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding many fields from thermoelectrics electronics photovoltaics. Transport can be calculated material’s band structure using Boltzmann theory framework. We present here largest computational database electronic based on large set 48,000 originating Materials Project database. Our results were...
Significance Combining high-throughput computation and experiment accelerates the discovery of photoelectrocatalysts for water oxidation explains origin their functionality, establishing ternary metal vanadates as a prolific class photoanode materials generation chemical fuels from sunlight.
The present work discovers the unique deformation behavior of a refractory high-entropy alloy at elevated temperatures.
5-Hydroxymethylfurfural oxidation reaction (HMFOR) is regarded as a promising approach to attain biomass-derived high-value chemical products. As the HMFOR process complicated, and two-step of aldehyde group hydroxyl in 5-hydroxymethylfurfural (HMF) typically involved, it fundamentally significant understand different catalytic processes for HMFOR. In this work, we identify direct synergistic types on cobalt oxide catalysts. For process, Co3O4 was found have higher activity than due barrier...