Dynamics Study with DFT(Density Functional Theory) Calculation for Metal with a few Peripheral Electrons [PDF]
, 2014 Tae‐Wan Kim +4 more
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Advanced Functional Materials, EarlyView.This study demonstrates that pulsed potential electrolysis significantly improves CO2 reduction performance on copper‐nitrogen doped carbon electrodes. The formation of cationic copper sites and metallic clusters as a function of applied intermittent potential leads to notable selectivity changes compared to potentiostatic reduction.
Dorottya Hursán +13 more
wiley +1 more source
Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)
Advanced Functional Materials, EarlyView.Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao +5 more
wiley +1 more source
Magnetic‐Field Dependent VB− Spin Decoherence in Hexagonal Boron Nitrides: A First‐Principles Study
Advanced Functional Materials, EarlyView.This study investigates the decoherence of the VB− defect in h‐BN under external magnetic fields using first‐principles quantum many‐body simulations. A transition boundary distinguishing distinct decoherence regimes is identified, with its dependence on isotopic composition.
Jaewook Lee +3 more
wiley +1 more source
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution [PDF]
, 2022 Zaki Safi, Nuha Wazzan
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Understanding Decoherence of the Boron Vacancy Center in Hexagonal Boron Nitride
Advanced Functional Materials, EarlyView.State‐of‐the‐art computations unravel the intricate decoherence dynamics of the boron vacancy center in hexagonal boron nitride across magnetic fields from 0 to 3 T. Five distinct regimes emerge, dominated by nuclear spin interactions, revealing optimal coherence times of 1–20 µs in the 180–350 mT range for isotopically pure samples.
András Tárkányi, Viktor Ivády
wiley +1 more source
The Mechanism of the Oxygen Reduction Reaction on the Cathode of PEM Fuel Cells and Prediction of Optimum Operating Voltage from DFT Calculations [PDF]
, 2011 William A. Goddard +4 more
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Advanced Functional Materials, EarlyView.Glyphosate (GLY) and its primary metabolite, aminomethylphosphonic acid (AMPA), are photodegraded using a poly(vinylidene fluoride) membrane with immobilized titanium dioxide (PVDF‐TiO2) in a continuous flow‐through operation under solar light. At optimized conditions, the PVDF‐TiO2 membrane achieved 95% GLY and 80% AMPA removal with •O2− as the ...
Phuong B. Trinh +4 more
wiley +1 more source
Single‐Step Synthesis of In‐plane 1T'‐2H Heterophase MoTe2 for Low‐Resistance Contacts
Advanced Functional Materials, EarlyView.A single‐step CVD method is developed to synthesize seamless in‐plane 1T'‐2H MoTe2 heterophase junctions with precise phase control and uniform large‐area coverage. The resulting transistors, incorporating 1T' MoTe2 contacts and 2H MoTe2 channels, exhibit ultralow contact resistance, offering a scalable solution to the long‐standing challenge of ...
Ye Lin +9 more
wiley +1 more source