Results 161 to 170 of about 23,049 (233)

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys

Advanced Science, EarlyView.
This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin, Cheng‐Wei Lee, Nate S.P. Bernstein, Thi Nguyen, Ande Bryan, Eli Cooper, John S. Mangum, Sage R. Bauers, Andriy Zakutayev, Keisuke Yazawa, Prashun Gorai, Rebecca W. Smaha   +11 more
wiley   +1 more source

Information-Theoretic and Conceptual Density Functional Theory Insights on Frustration in Molecular Clusters. [PDF]

Entropy (Basel)
Zhao X, Yan Z, Zeng L, Zheng Y, Rong C.
europepmc   +1 more source

Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2

Advanced Science, EarlyView.
Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim, Wonjae Ko, Byoung‐Hoon Lee, Sanghoon Kim, Yun Do Kim, Hyunsoo Ahn, Yoon Jung, Chan Woo Lee, Kug‐Seung Lee, Eunhee Gong, Junho Lee, Minho Kim, Taeghwan Hyeon, Su‐Il In   +13 more
wiley   +1 more source

Self‐Nitriding Nanostructured Transition Metal Nitrides in Architected‐Carbon Matrices: Unveiling Mechanisms and Advancing Performance in Lithium‐Sulfur Pouch Cells

Advanced Science, EarlyView.
Imidazolium PIL nanoparticles, as an N‐rich template and morphology director, enable a colloidal self‐nitriding route to TMNs (VN, Mo2N) within controlled solid/hollow carbon architectures. As sulfur hosts/additives, TMNs accelerate Li–S redox kinetics and support high‐loading cathodes.
Yael Rodriguez Ayllon, Liqiang Lu, Dongjiu Xie, Xuefeng Pan, Teodor Jianu, Fangmu Qu, Sijia Cao, Yu Zhang, Roberto Félix, Marcus Bär, Nadezda V. Tarakina, Johannes Schmidt, Qingping Wu, Jiayin Yuan, Yan Lu   +14 more
wiley   +1 more source

Nickel and Copper in C-H Activation and Carbenoid Chemistry: A Descriptor-Based Comparative Analysis of Transition Metals. [PDF]

J Phys Chem A
Gazzari-Jara S, Aroule O, Hoffmann G, Chermette H, Morell C, Herrera B.   +5 more
europepmc   +1 more source

Diffusion–Model–Driven Discovery of Ferroelectrics for Photocurrent Applications

Advanced Science, EarlyView.
We developed a diffusion model–based generative AI and high‐throughput screening framework that accelerates the discovery of photovoltaic ferroelectrics. By coupling AI driven crystal generation with machine learning and DFT screening, we identified Ca3P2 and LiCdP as new ferroelectric materials exhibiting strong polarization, feasible switching ...
Byung Chul Yeo, Hyun‐Jae Lee, Sungwoo Kang, Jung‐Hoon Lee   +3 more
wiley   +1 more source

The Role of Surface Science in Electrocatalysis. [PDF]

ACS Catal
Fernández-Vidal J, Koper MTM.
europepmc   +1 more source

Spectroscopic Evidence of Edge‐Localized States in an Antiferromagnet Topological Insulator NdBi

Advanced Science, EarlyView.
Using spin‐polarized scanning tunneling microscopy (STM) in conjunction with quasiparticle interference, we successfully identify distinct signatures of the ferromagnetic and antiferromagnetic terminations in NdBi, a rare‐earth monopnictide exhibiting non‐trivial topology and magnetism. We demonstrate that step edges on ferromagnetic surfaces host well‐
Avior Almoalem, Rebecca Chan, Brinda Kuthanazhi, Juan Schmidt, Jose A. Moreno, Hermann Suderow, Paul Canfield, Taylor L. Hughes, Vidya Madhavan   +8 more
wiley   +1 more source

Orchestrating Chemo-Ferroptosis via Nonthermal Magnetocatalysis: A Cascade Amplification Paradigm for Breast Cancer Therapy. [PDF]

Biomater Res
Wang W, Li Y, Ma X, Chen T, Zhao D, Zhai J, Fang X, Chen W, Ma Z, Zhang X.   +9 more
europepmc   +1 more source

Unveiling a Bulk WTaV Multicomponent Alloy With Superior Thermal Properties and Manufacturability

Advanced Science, EarlyView.
ABSTRACT Many tungsten (W)‐based medium and high entropy alloys (HEA) demonstrate superior microstructural stability and enhanced mechanical properties as compared to pure W, effectively rendering them as viable candidate materials for extreme environments such as nuclear fusion, aerospace applications, and so on.
Ishtiaque K. Robin, Skye N. Supakul, Shalini Tripathi, Eda Aydogan, Matthew T. Vigil, Caleb Hatler, Bochuan Sun, Akshay Korpe, Enrique Martinez, Saryu J. Fensin, Dan J. Thoma, Osman El‐Atwani   +11 more
wiley   +1 more source