Results 191 to 200 of about 1,590,279 (298)

Anion‐Driven Solvent Degradation Networks in High‐Concentration Battery Electrolytes

Advanced Energy Materials, EarlyView.
The reaction networks connecting salt reduction to interphase composition in high‐concentration electrolytes are established using automated reaction discovery and microkinetic modeling. Reduced fluoride and trifluoromethyl fragments trigger ring‐opening cascades unavailable to the intact anions.
Esra Ulgey Akgun, Brett M. Savoie
wiley   +1 more source

Configurational Entropy and Compositional Effects in Fe‐Based Oxide 2D Sheets for Nitrate Electroreduction

Advanced Energy Materials, EarlyView.
FeCuCoMnZnOx integrates diverse heteroatomic bridge‐site environments and composition‐dependent electronic structures to promote nitrate activation and sequential hydrogenation toward ammonia, demonstrating that nitrate reduction reaction performance is governed by the combined effects of composition and local coordination rather than configurational ...
Muhammad Usman, Zhehao Sun, Yi‐Lun Chen, Kaili Liu, Xuechen Jing, Soshan Cheong, Zeno R. Ramadhan, Jiayi Chen, Shuwen Cheng, Ary Anggara Wibowo, Daniel Macdonald, Lucy Gloag, Nicholas Cox, Richard D. Tilley, Zongyou Yin   +14 more
wiley   +1 more source

Nuclear archaeology reassesses Heisenberg's last reactor experiment. [PDF]

PNAS Nexus
Park PJ, Robertson B, Hiebert ME, Zhao J, Sivels CB, Koeth TW.   +5 more
europepmc   +1 more source

Mechanochemically Disordered Li2Ta2OCl10 Oxyhalide Unlocks Superionic Conductivity (>10 mS.cm−1)

Advanced Energy Materials, EarlyView.
This work presents a new crystalline oxyhalide, Li2Ta2OCl10, built from [Ta2OCl10]2− dimers. The disorder induced by ball‐milling drives the dramatic 5000‐fold increase in ionic conductivity to reach 11 mS.cm−1. The material shows promise as a solid electrolyte for batteries and opens new prospects for the discovery of new dimer‐based compounds ...
Clément Morel, Anshuman Chaupatnaik, Jie Liu, Mingxue Tang, Horyung Ji, Mouna Ben Yahia, Marie‐Liesse Doublet, Tatiana N. Kobernik, Dmitry A. Aksyonov, Artem M. Abakumov, Gwenaëlle Rousse, Jean‐Marie Tarascon   +11 more
wiley   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Constructing p‐d Orbital Hybridization via In Situ Generation of Bi19Br3S27/NiSx for Highly Selective Photothermal CO2 Reduction to C2H4

Angewandte Chemie, EarlyView.
An in situ crystalline/amorphous Bi19Br3S27/NiSx interface unlocks orbital hybridization‐driven CO2 conversion. Newly formed p‐d coupling reshapes the reaction pathway, promotes C─C coupling, and steers photo‐thermal CO2 reduction toward highly selective C2H4 production.
Guangmei Gan, Zhixiong Yang, Mengying Wang, Yang Shi, Yuan Li, Gaoke Zhang, Jie Wu   +6 more
wiley   +2 more sources

AI‐Guided Co‐Optimization of Advanced Field‐Effect Transistors: Bridging Material, Device, and Fabrication Design

Advanced Intelligent Discovery, EarlyView.
This article outlines how artificial intelligence could reshape the design of next‐generation transistors as traditional scaling reaches its limits. It discusses emerging roles of machine learning across materials selection, device modeling, and fabrication processes, and highlights hierarchical reinforcement learning as a promising framework for ...
Shoubhanik Nath, Shauryaraj K. Jilkar, Aditya Udgaonkar, Yu (Joe) Lu, Ali Mesbah   +4 more
wiley   +1 more source

Site Density Governs Switching Reactivity Regimes During Aerobic C─H Oxidation in Mn Single‐Atom Photocatalysts

Angewandte Chemie, EarlyView.
Increasing the density of isolated manganese (Mn) atoms in carbon nitride (CNx) photocatalysts does not continuously improve performance. Instead, beyond a critical loading, the polymer support reorganizes, altering charge‐carrier dynamics and oxygen activation while preserving atomic dispersion.
Viktoria Velichko, Agustín de Arriba, Areti Moutsiou, Elisabetta Inico, Andrea Olivati, Berta Pérez‐Román, Jesús López‐Sánchez, Ik Seon Kwon, Andrea Tonelli, Abhijit Roy, Valentina De Renzi, Raul Arenal, Annamaria Petrozza, Carlo Cavallotti, Gianvito Vilé   +14 more
wiley   +2 more sources

Rethinking the economics and flexibility of U.S. nuclear power through hydrogen integration and policy support. [PDF]

Nat Commun
Li H, Huang J, Poudel B, Sun M, Westover T, Wendt D, Zhang J.   +6 more
europepmc   +1 more source

Multi‐Property Machine Learning Models to Accelerate the Transition Toward Bio‐Based Emulsion Polymers

Advanced Intelligent Discovery, EarlyView.
A machine learning framework simultaneously predicts four critical properties of monomers for emulsion polymerization: propagation rate constant, reactivity ratios, glass transition temperature, and water solubility. These tools can be used to systematically identify viable bio‐based monomer pairs as replacements for conventional formulations, with ...
Kiarash Farajzadehahary, Nicholas Ballard   +1 more
wiley   +1 more source