Related papers: Electrocatalyst discovery through text mining and …
Accurate property data for chemical elements is crucial for materials design and manufacturing, but many of them are difficult to measure directly due to equipment constraints. While traditional methods use the properties of other elements…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
This work highlights the potential of earth-abundant mixed-metal oxide catalysts for the acid-based oxygen evolution reaction. These catalysts offer numerous combinations of metal-centre compositions, which can enhance catalytic activity…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to…
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as…
The conversion of natural gas (methane) to ethane and ethylene (OCM: oxidative coupling of methane) facilitates its transportation and provides a way to synthesize higher value chemicals. The search for high-performance catalysts to achieve…
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…
The efficiency of $H_2$ production via water electrolysis is typically limited to the sluggish oxygen evolution reaction (OER). As such, significant emphasis has been placed upon improving the rate of OER through the anode catalyst. More…
Electronic materials exhibiting phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine…
The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can…
Electrocatalysts for the oxygen evolution reaction (OER) are an important component for the transition from fossil to sustainable energy. Commercialization of cost-effective earth-abundant electrocatalysts is in large parts hindered by…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
We present a demonstration of the utility of NLP for aiding research into energetic materials and associated systems. The NLP method enables machine understanding of textual data, offering an automated route to knowledge discovery and…
Perovskite oxides are promising catalysts for oxygen evolution reaction (OER), yet the huge chemical space remains largely unexplored due to the lack of effective approaches. Here, we report the distilling of accurate descriptors from…
The ongoing energy crisis has underscored the urgent need for energy-efficient materials with high energy utilization efficiency, prompting a surge in research into organic compounds due to their environmental compatibility, cost-effective…
Discovering new materials that efficiently catalyze the oxygen reduction and evolution reactions is critical for facilitating the widespread adoption of solid oxide fuel cell and electrolyzer (SOFC/SOEC) technologies. Here, we develop…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…