Results 181 to 190 of about 2,020,795 (211)

Decoupling Thermodynamic and Kinetic Moisture Instability Reveals a Critical Humidity Threshold for Sodium Thiophosphate Solid Electrolyte

Advanced Energy Materials, EarlyView.
A quantitative exposure‐heat treatment framework identifies a critical humidity threshold (15%RH) and heat treatment temperature (80°C) that governs the recoverability of air‐exposed Na3PS4, revealing the decoupled thermodynamic and kinetic contributions to its moisture stability.
Boling Liu, Jingjing Liu, Ahmad Mandouh, Brenna Richardson, Cheng Xu, Soo Yeon Lim, Wenhui Zhu, Md. Monir Hossain, Ruigang Wang, Wei Lai, Chengcheng Fang   +10 more
wiley   +1 more source

Mechanistic Origin of Capacity Limitation in Sidorenkite‐Type Na3‐xFe(PO4)(CO3) Carbonophosphate Cathodes for Na‐Ion Batteries

Advanced Energy Materials, EarlyView.
The potential–capacity profile reveals a one‐electron limitation in sidorenkite Na3−xFe(PO4)(CO3). Structural analysis shows that Fe4+ formation induces lattice strain and suppresses electronic conductivity, blocking further Na extraction. These findings establish key design rules: preserve crystallinity, avoid Jahn–Teller–active d4 configurations, and
Samuel Franz Gatti, Simon Krarup Steensen, Łukasz Kondracki, Haolan Fang, Moulay Sougrati, Ivano E. Castelli, Andrea Testino, Sigita Trabesinger   +7 more
wiley   +1 more source

Machine learning–driven design of catalytic processes for sulfur dioxide oxidation: Lessons from the trenches

AIChE Journal, EarlyView.
Abstract Despite the growing use of ML in chemical engineering, the catalytic conversion of sulfur dioxide (SO2) to sulfur trioxide (SO3) remains underexplored from a data‐driven modeling perspective. This study evaluates an integrated workflow for literature‐derived SO2 oxidation data, combining data curation, preprocessing assessment, machine ...
Farough Agin, Jules Thibault, Clémence Fauteux‐Lefebvre   +2 more
wiley   +1 more source

Materials Representation Learning Based on a Material–Motif Network and Heterogeneous Graphs

Advanced Intelligent Discovery, EarlyView.
Structure motifs in materials are used to construct a bipartite material–motif network that links each material to its constituent motifs and establishes connectivity among materials sharing common motifs. Network analysis reveals material clusters associated with different functional applications and supports motif‐guided screening of materials.
Anoj Aryal, Weiyi Gong, Huta Banjade, Qimin Yan   +3 more
wiley   +1 more source

Probing Machine Learning Interatomic Potentials on Ion Transport Properties

Advanced Intelligent Discovery, EarlyView.
We perform a systematic benchmark of six state‐of‐the‐art universal machine learning interatomic potentials on their ability to predict ion transport properties in lithium‐ and sodium‐based superionic conductors relevant to all‐solid‐state batteries.
Ogheneyoma Aghoghovbia, Ming Hu, Adji Bousso Dieng   +2 more
wiley   +1 more source

Functionalized TiO2 Catalysts: Revolutionary Candidate for Low‐Temperature MgH2 and Prospects for Intelligent Integration

Advanced Intelligent Discovery, EarlyView.
Recent advances in TiO2 modification strategies: structure regulation and composite engineering for improved activity and functionality. TiO2 has emerged as a pivotal catalyst for enhancing MgH2, a high‐capacity solid‐state hydrogen storage material, owing to its structural versatility.
Xiaopeng Chu, Jinghao Wang, Haojie Shi, Chuanxin Peng, Jiacheng Qi, Ge Gao, Guoquan Na, Haibo Yu, Kela Xiao, Gangqiang Wu, Zhendong Yao   +10 more
wiley   +1 more source

Enhanced Hydrogen Evolution Activity of MoS2 Through Solid Solution Modification of Its Edge Sites With Ruthenium

Angewandte Chemie, EarlyView.
Modulating the edge sites of molybdenum disulfide significantly boosts hydrogen production. By depositing Ru to form an edge‐coordinated solid solution, we accelerate water dissociation and shift the hydrogen evolution reaction pathway to Volmer–Tafel.
Jinsong Zhou, Tsz Kei Leung, Denis A. Kuznetsov, Christoph R. Müller, Lei Ran, Yingguang Zhang, Xin Li, Gang Li, Yifan Xu, Keda Chen, Qinglan Tang, Yaoyang Yu, Michael K.H. Leung   +12 more
wiley   +2 more sources

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Mechanochemical Defluorination of Polytetrafluoroethylene (PTFE) With Base Metals

Angewandte Chemie, EarlyView.
Polytetrafluoroethylene (PTFE) mechanochemically reacts with safe‐to‐handle, abundant, and inexpensive base metals Zn and Al, as well as with metals like Cd and Pb, to produce sp2‐carbon and industrially important metal fluorides. The reactivity presents PTFE as a mechanochemical fluorination agent, with opportunities for closed‐loop reductive ...
Anže Zupanc, A. R. Bonnie J. Lutton Gething, Alex J. Green, Shrestha Banerjee, Moosa Wasim, Luis Simbari, Benjamin B. Duff, Peter R. Slater, Dominik J. Kubicki, Erli Lu, Tomislav Friščić   +10 more
wiley   +2 more sources

Printed Wearable Sweat Rate Sensor for Continuous In Situ Perspiration Measurement

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
A wireless wearable sweat rate sensor system is presented, featuring digital 3D direct‐write printing on a flexible substrate with microfluidic layers for continuous, real‐time monitoring. Printed encapsulated metal electrodes are used for capacitance measurements, achieving high sensitivity (0.01 μL min−1) while maintaining a compact and lightweight ...
Mohammad Shafiqul Islam, Sangwon Cha, Md Farhad Hassan, Wenxin Cai, Tahsin Sejat Saniat, Cedar Rose Leach, Yasser Khan   +6 more
wiley   +1 more source