Results 171 to 180 of about 121,703 (314)

Disorder‐Driven Fast Na+ Transport: From Crystalline to Amorphous Networks in the Mixed‐Anion NaTaOxCl6−2x Oxychlorides

Advanced Energy Materials, EarlyView.
Oxygen substitution in NaTaOxCl6‐2x drives structural evolution from isolated [TaCl6]– octahedra, through oxygen‐bridged [Ta2OCl10]2– dimers, toward extended trans‐[TaO2Cl4]3– chain‐like arrangements. At intermediate compositions, zero‐dimensional corner‐sharing motifs are proposed to create a flexible, disordered framework that peaks ionic ...
Justin Leifeld, Abigail C. Parsons, Alexandra Morscher, Xabier Martinez de Irujo‐Labalde, Marvin A. Kraft, Oskar G. Soulas, Bibek Samanta, Wiebke Zielasko, Neelam Yadav, Kyra Strotmann, Niina Jalarvo, Bruno V. M. Rodrigues, Adam Slabon, Philipp Adelhelm, Michael Ryan Hansen, David O. Scanlon, Wolfgang G. Zeier, Alexander G. Squires   +17 more
wiley   +1 more source

Ab initio determination of phase stabilities of dynamically disordered solids: rotational C₂ disorder in Li₂C₂. [PDF]

Sci Rep
Klarbring J, Filippov S, Häussermann U, Simak SI.   +3 more
europepmc   +1 more source

Phase stability analysis for tight porous media with the Helmholtz free energy

, 2019
Sofiane H. Achour, 0000-0003-3877-3028
openalex   +1 more source

Asymmetric Multi‐Site Ion Exchange in Porous Carbon Electrodes

Advanced Energy Materials, EarlyView.
A lognormal‐distribution 2D EXSY NMR framework uncovers the full spectrum of ion dynamics in hierarchical porous carbons, bridging fast surface exchange and confined in‐pore transport—establishing structure–transport relationships for next‐generation energy storage, gas storage, and ion removal materials.
Henry R. N. B. Enninful, Marius Hermesdorf, Muhammad Abdullah Khan, Desirée Leistenschneider, Martin Oschatz, Rustem Valiullin   +5 more
wiley   +1 more source

Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics. [PDF]

J Chem Theory Comput
Correa GB, Konstantinopoulos S, Tan BI, Zhang Y, Tavares FW, Adjiman CS, Maginn EJ.   +6 more
europepmc   +1 more source

From Particle Partition Function to Helmholtz Free Energy, Corresponding Particle Quantum Microstates to Thermodynamic Macro-States: Construction of Ζ-Adsorption Model

, 2023
di zhang
openalex   +1 more source

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Nickel‐Free Synthesis of Poly(pyrene‐4,5,9,10‐tetraone) for Sodium‐based Batteries: Insights into Electrode Architecture and Reversible Na‐ion Insertion

Advanced Energy Materials, EarlyView.
A nickel‐free and practical synthesis strategy to poly(pyrene tetraone) and its integration with a percolated CNTs/Ketjen Black network enables stable cycling and efficient energy storage in a sodium‐based batteries. This work demonstrates how controlling polymer structure and electrode architecture improves ion transport and mitigates dissolution in ...
Md. Adil, Robin Wessling, Nico Kokott, Elena Mena‐Osteritz, Benedikt Prifling, Markus Osenberg, Thomas Diemant, Volker Schmidt, Ingo Manke, Birgit Esser   +9 more
wiley   +1 more source

Palladium‐Doping‐Enabled Interface Synergy for Superb Ampere Level Ammonia Electrosynthesis From Nitrate

Angewandte Chemie, EarlyView.
Isolated Pd sites in a metallic Co matrix boost nitrate‐to‐ammonia conversion. Pd doping optimizes intermediate adsorption and reconstructs the interfacial microenvironment, promoting cation enrichment and a hydrogen‐down‐oriented water network. This dual modulation facilitates proton transfer and intermediate stabilization, enabling high ammonia ...
Qun He, Chuanqiang Wu, Zhangsheng Shi, Dongxue Yu, Wei Jiang, Li Song, Xin Wang   +6 more
wiley   +2 more sources

ALD-Derived WO_3-<i>x</i> Leads to Nearly Wake-Up-Free Ferroelectric Hf_0.5Zr_0.5O₂ at Elevated Temperatures. [PDF]

ACS Appl Electron Mater
Afroze N, Choi J, Soliman S, Kim CH, Chen J, Kuo YH, Tian M, Zhang C, Gundlapudi Ravikumar P, Datta S, Padovani A, Lee JH, Khan A.   +12 more
europepmc   +1 more source