Results 191 to 200 of about 51,743 (307)

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

open access: yesAdvanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald   +7 more
wiley   +1 more source

Targeted Modulation of d‐Band Center in MoS2 Interlayer With n‐Type Co/Fe Dopants Accelerating Sulfur Reaction Kinetics in Lithium‐Sulfur Batteries

open access: yesAdvanced Materials, EarlyView.
A targeted modulation of the MoS2 electronic structure is achieved via substitutional n‐type Co/Fe co‐doping. This strategy triggers S‐mediated d‐p hybridization, optimizing the binding affinity with polysulfides to establish a volcano‐shaped relationship between the d‐band center and catalytic activity.
Junhyuk Ji   +6 more
wiley   +1 more source

Advancing Lithium–Oxygen Batteries: Pioneering Cathode Catalyst Innovation and Artificial Intelligence‐Driven Design Paradigms

open access: yesAdvanced Materials, EarlyView.
This review summarizes the principles and challenges of nonaqueous lithium‐oxygen batteries and recent advances in cathode catalysts, including carbon‐based materials, metals, oxides, sulfides, nitrides, carbides, and redox mediators. It highlights emerging design strategies and artificial intelligence‐driven approaches, emphasizing data‐assisted ...
Yuqing Yao   +8 more
wiley   +1 more source

Machine Learning Accelerated Computational Design of Bio‐Inspired Catalysts in the Nitrogen Reduction Reaction

open access: yesAdvanced Materials, EarlyView.
We introduce a computational workflow that combines quantum chemical calculations and machine learning techniques to predict the catalytic performance of a wide range of catalysts in the nitrogen reduction reaction (NRR). The analysis of the trained models provides insights into the complex structure–activity relationship in experimental catalytic ...
Leonardo Di Ciano   +5 more
wiley   +1 more source

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