Results 91 to 100 of about 1,238,882 (296)

Support‐Mediated Electronic Modulation of Ru Sites with Interfacial Water Network Reconstruction Toward High‐Efficiency Water Electrolysis

Advanced Functional Materials, EarlyView.
Support‐mediated electronic modulation of Ru by phosphorus incorporation reconstructs the interfacial hydrogen‐bond network toward weakly hydrogen‐bonded water, thereby accelerating water activation and HER/OER kinetics. The resulting Ru/P‐NMO enables highly efficient overall water splitting with long‐term durability and ampere‐level AEM water ...
Huyen Thi Dao, Saleem Sidra, Quoc Hao Nguyen, Trieu Vu Tran, Sang‐Kyung Kim, Do Hwan Kim, Jinsoo Kim   +6 more
wiley   +1 more source

Lewis Acid Site Engineering in MOF‐Derived Aluminum Oxide/Carbon Composites for Dechlorination of Waste Plastic Pyrolysis Oil

Advanced Functional Materials, EarlyView.
Controlled carbonization of an Al‐MOF partially decomposes its linkers, exposing coordinatively unsaturated Al centers within an oxide/carbon composite. The resulting Lewis acid sites, rather than surface area, govern organochlorine capture: the composite removes chemically diverse organochlorines from waste plastic pyrolysis oil, outperforms a ...
Seong Cheon Kim, Byeongju Jeon, Suk Hyun Lim, Eun Hee Kwon, Nam Sun Nho, Siyoung Q. Choi, Jeasung Park   +6 more
wiley   +1 more source

A New Strategy for Creating Quantum Light Emitters Via Post‐Growth Hydrogen‐Ion Irradiation of III‐V Nanowires

Advanced Functional Materials, EarlyView.
A post‐growth method is demonstrated to realize energy‐tunable quantum emitters in GaAs/GaAsN/GaAs core–multishell nanowires on a Si substrate. By combining the N‐induced bandgap reduction with H‐ion irradiation, the GaAsN potential landscape is engineered, enabling isolated, narrow emission lines that function as single‐photon sources with g(2)(0) ∼ 0.
Akant Sagar Sharma, Paolo De Vincenzi, Nadine Denis, Francesca Santangeli, Riccardo Pallucchi, Harikrishnan Gopalakrishnan, Elena Blundo, Antonio Polimeni, Marco Felici, Fumitaro Ishikawa, Marta De Luca   +10 more
wiley   +1 more source

Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. Implications for the Enzymatic Mechanism

, 2016
Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase.
Matthias Stein (38059), Evert Jan Baerends (1391893), Wolfgang Lubitz (1373358), Erik van Lenthe (1691326)   +3 more
core   +1 more source

Stabilization of Strongly Reduced Fe(I) Single Atom Species Coordinated in a 2D Self‐Assembled Metal–Organic Network

Advanced Functional Materials, EarlyView.
A graphene‐supported 2D metal–organic network stabilizes highly reactive Fe(I)‐N4 single sites through Co‐induced charge redistribution. Combined experiments and theory reveal Fe(I) formation, oxygen‐driven oxidation, and O2 activation mechanisms, offering a strategy to access low‐valent iron centers relevant to catalytic and biological processes ...
Alessandro Namar, Basant Roondhe, Michela De Col, Stefania Baronio, Matteo Jugovac, Mattia Scardamaglia, Eleanor Frampton, Nikolay Vinogradov, Paolo Giannozzi, Erik Vesselli   +9 more
wiley   +1 more source

Engineering a Fluorinated AlPO4 Interface: Toward High Initial Coulombic Efficiency and Stable Oxygen Redox in Li‐Rich Layered Oxide Cathodes

Advanced Functional Materials, EarlyView.
We report a chemically incorporated fluorinated AlPO4 (AlPO4‐F) architecture that functions as a multifunctional “interfacial fortress” for Li‐rich layered oxides (LLOs). By modulating the surface potential to –32.16 mV, this architecture enriches Li+ concentration and repels detrimental electrolyte anions.
Hojun Moon, Harim Jeong, Younghwon Kim, Buseong Kim, Geunhyeong Kim, Suyeon Lee, Jeongjin Lee, Joonwoo Kim, Jemin Lee, Youngsoo Kim, Young‐Il Kim, Dae Won Cho, Jeeyoung Yoo, Misook Kang   +13 more
wiley   +1 more source

Decoupling Li+ Transport in Self‐Healing Polymer Dual‐Salt Electrolytes for Room Temperature Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
A self‐healable polymer matrix, crosslinked via dynamic imine bonds, is synergistically coupled with a LiPF6–LiDFOB dual‐salt system to decouple Li+ from the polymer matrix, enabling fast Li+ transport. This strategy offers an effective pathway toward high‐performance, next‐generation gel‐polymer‐based Li‐metal batteries.
Soumallya Banerjee, Yu‐Te Chen, Chi‐Hsuan Lee, Atul Dhage, Zeeshan Alam Ansari, Chun‐Wei Pao, Shun‐Hsiang Chan, Shun‐Ming Huang, Chu‐Chen Chueh, Hong‐Cheu Lin, Chih Wei Chu   +10 more
wiley   +1 more source

Synthesis and DFT calculation of a novel

, 2015
-INITIO; VIBRATIONAL FREQUENCIES; ELECTRONIC-STRUCTURE; SORPTION-SPECTRA; ORGANIC CATIONS; HARTREE-FOCK; IR In this study, 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene has been synthesized from 2-aminoantracene and 25,27-dihydroxy-26,28-diethylacetate calix[4]arene.
Bayrakdar, A, Kart, HH, Elcin, S, Deligoz, H, Karabacak, M   +4 more
openaire   +2 more sources

Probing magnetic order in EELS of chromite spinels using both multiple scattering (FEFF8.2) and DFT (WIEN2k) [PDF]

, 2010
The electron energy loss near edge structure on the O K-edge from chromite spinels contains fine structure from the hybridisation of the O p-orbitals and the Cr d-orbitals.
McComb, D.W., Eustace, D.A., Craven, A.J.   +2 more
core   +1 more source

Ga–O–Pt Electronic Bridges Bypass Single‐Site Constraints for pH‐Universal Hydrogen Evolution

Advanced Functional Materials, EarlyView.
Well‐defined oxygen‐bridged Ga–O–Pt catalysts are constructed for pH‐universal hydrogen evolution, highlighting the relationship between oxygen‐bridged electronic coupling, rapid surface hydrogen redistribution, and superior catalytic performance. ABSTRACT Single‐site descriptors often fail to capture hydrogen evolution on heterometallic interfaces ...
Rui Wang, Jinbo Sun, Nicole L. D. Sui, Zitao Li, Jie Chen, Shulai Lei, Yuntong Sun, Wenjun Fan, Jong‐Min Lee   +8 more
wiley   +1 more source