Results 151 to 160 of about 12,411,912 (281)

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

A molecular density functional theory for the study of electron transfer reactions in realistic systems

Une théorie de la fonctionnelle de la densité moléculaire pour l’étude de réactions de transfert d’électrons dans des systèmes réalistes Le développement et la vérification de la théorie fonctionnelle de la densité moléculaire (MDFT) est effectuée dans cette thèse dans le but d'étudier des réactions électrochimiques réalistes de ...
openaire   +2 more sources

Calculation of crystal optical properties from molecular electron density

, 2013
We have recently developed a method to obtain distributed atomic polarizabilities adopting a partitioning of the molecular electron density (for example, the Quantum Theory of Atoms in Molecules, [1]), calculated with or without an applied electric field.
Krawczuk, Anna Malgorzata, Rezende dos Santos, Leonardo Humberto, Macchi, Piero   +2 more
core  

Electron-electron collisions in calculations of the electrical conductivity for warm dense matter based on density functional theory

International audienceDensity-functional-theory-based molecular dynamics simulations (DFT-MD) are a very successful tool to calculate the electrical conductivity of materials in the region of warm and dense matter.
Röpke, G., Bethkenhagen, M., Schörner, Max, Kleinschmidt, Uwe, Reinholz, Heidi, Redmer, R.   +5 more
core   +1 more source

Defect‐Free Transfer Principles for Scalable, Thin Garnet‐Based Hybrid Solid Electrolytes in Solid‐State Batteries

Advanced Functional Materials, EarlyView.
Defect‐free transfer principles enable scalable fabrication of 15 µm‐thin garnet‐based hybrid solid electrolytes. Hansen solubility parameters correlate interfacial compatibility with coating, transfer, and impregnation behavior, guiding rational selection of slurry/substrate, binder/substrate, and binder/polymer electrolyte combinations.
Seul Gi Chu, Myeong Hwan Lee, Jungdon Suk, Seung‐Wan Song, Hye Min Ryu, Halim Kang, Jusung Han, Myung‐Soo Park, Yongku Kang   +8 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

Halide Composition Controls Phase Morphology and Device Specific Performance in Perovskite Photovoltaics and Light Emitting Diodes

Advanced Functional Materials, EarlyView.
We demonstrate that halide composition determines phase morphology, governing distinct operating mechanisms in mixed halide perovskites. Phase segregating 75% Br compositions enhance solar cell performance, whereas intrinsically phase‐separated 95% Br compositions provide stable light emitting diodes.
Tal Binyamin, Stav Rahmany, Anat Shvets, Hadar Shema, Elad Gross, Ido Hadar, Lioz Etgar   +6 more
wiley   +1 more source

Measuring the quality of generalized gradient approximations in a density functional theory pseudopotential environment for solids

, 2014
The ability to model ground-state properties in density function theory (DFT) is a ected by the theoretical treatment of the electrons and the numerical approach to the theory.
Nault, Zachary R.
core  

High‐Efficiency Quantum Defect Generation in Carbon Nanotubes via Oxygen‐Free Photochemistry

Advanced Functional Materials, EarlyView.
We show that oxygen plays an important role in quantum defect formation in carbon nanotubes and identify reaction conditions to create a range of different quantum defects for photonics and biosensing. ABSTRACT Single‐walled carbon nanotubes (SWCNTs) offer potential for a wide range of applications from optoelectronic devices to biomedical diagnostics.
Christina Derichsweiler, Valeriia D. Andreeva, Jan Stegemann, Julia Ackermann, Janus A. C. Wartmann, Svenja Herbertz, Sebastian Kruss   +6 more
wiley   +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