Results 161 to 170 of about 64,395 (263)

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

Liquid‐Catalyst‐Activated Sparingly Solvating Electrolytes for Low‐Temperature Potassium‐Sulfur Batteries

Advanced Energy Materials, EarlyView.
This study develops a novel sparingly solvating electrolyte for potassium–sulfur batteries, utilizing tetrahydrofuran (THF) to induce an anion‐dominated solvation structure that eases polysulfide shuttling and forms an inorganic‐rich solid–electrolyte interphases (SEI). Dimethyl diselenide (DMDSe) accelerates quasi‐solid‐state transformations, reducing
Tianyu Chen, Lingwen Liu, Rongxi Qiu, Huixian Xie, Yuanmiao Sun, Kwun Nam Hui   +5 more
wiley   +1 more source

Breaking activity-selectivity-stability trade-offs in reverse water-gas shift reaction via high-energy micro-faceted Mo₂N nanocrystals. [PDF]

Nat Commun
Tian J, Fang L, Ouyang N, Xia L, Wang Z, Cai H, Feng Q, Jiang X, Zhao J, Tan M, Zhang L, Wang Y, Li X, Zhu Y.   +13 more
europepmc   +1 more source

Molecular Design and Interfacial Functions of Self‐Assembled Monolayers for Perovskite and Tandem Solar Cells

Advanced Energy Materials, EarlyView.
We identify two decisive levers for SAM interfaces: molecular design (carboxylic acid‐based, phosphonic acid, other anchoring chemistries, and polymeric SAMs) and mixing routes (co‐assembly, in situ assembly, pre‐ and post‐treatment). Coordinated tuning of headgroups and assembly pathways optimises energy alignment and film formation, suppresses ...
Jiaxu Zhang, Bochun Kang, Feng Yan
wiley   +1 more source

The onset of collective diffusion in hcp-iron: a combined theory of soft-matter and solid-state physics. [PDF]

RSC Adv
Cuong TD, Phan AD.
europepmc   +1 more source

Redox Complexity in Sodium Manganese Hexacyanomanganate and Its Influence on Sodium‐Ion Storage Performance

Advanced Energy Materials, EarlyView.
The role of each Mn site in the Na3‐xMn[Mn(CN)6]·zH2O compounds’ redox activity was investigated using a combined experimental–computational approach, which shows that only the low‐spin Mn‐C site undergoes redox changes (Mn1+ to Mn4+), while high‐spin Mn‐N remains unchanged. The study confirms the presence of the Mn1+ intermediate and newly reveals its
Zhenying Li, Nilanka M. Keppetipola, Yu Wang, Gwenaëlle Rousse, Romain Dugas, Anatolii V. Morozov, Artem M. Abakumov, Héloïse Pages, Mouna Ben Yahia, Marie‐Liesse Doublet, Ozlem Sel, Jean‐Marie Tarascon   +11 more
wiley   +1 more source

First-principles investigation of structural, elastic, electronic, thermodynamic, and optical properties of KBi₃ for optoelectronic applications. [PDF]

RSC Adv
Rabbi MM, Khatun MA.
europepmc   +1 more source

Organic Photoelectrochemical Cells Beyond Performance: Interface and Catalyst Engineering for Durability

Advanced Energy Materials, EarlyView.
Organic photoelectrochemical cells based on π‐conjugated semiconductors offer a versatile platform for solar fuel generation. This review outlines operating principles, device architectures, and key metrics, and highlights advances in p‐ and n‐type photoelectrodes, interfacial engineering, and catalyst integration.
Jaehyeong Kim, Jung Min Ha, Yeonjeong Lee, Seung Won Oh, Wangyeon Lee, Munsu Kwon, Soonyong Lee, Jin Young Kim, Han Young Woo   +8 more
wiley   +1 more source

Information Storage in a Black Hole's Gravitational Field. [PDF]

Entropy (Basel)
He D, Li J, Qiu Q.
europepmc   +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