Development of a microkinetic model for non-oxidative coupling of methane over a Cu catalyst in a non-thermal plasma reactor

N Pourali, M Vasilev, R Abiev… - Journal of Physics D …, 2022 - iopscience.iop.org
A surface microkinetic plasma model for non-oxidative coupling of methane into H 2 and
higher hydrocarbons was developed over a Cu catalytic film. Twenty key plasma species …

Dynamic Microkinetic Modeling for Heterogeneously Catalyzed Hydrogenation Reactions: a Coverage-Oriented View

R Liu - ACS omega, 2021 - ACS Publications
In most studies, the microkinetics for multistep reactions are numerically solved due to their
complexity; the obtained numerical results are only valid under given reaction conditions at …

Unraveling the Fate of Host Excitons in Host–Guest Phosphorescent Organic Light-Emitting Diodes

T Zhu, T Van Voorhis - The Journal of Physical Chemistry C, 2019 - ACS Publications
Understanding the energy-and charge-transfer mechanisms in host–guest systems is crucial
for improving the performance of organic light-emitting diodes (OLEDs), but it presents a …

DFT Studies on the Molecular Structure, Regioisomerism, Ground and Excited state Charge Transfer Properties of Spiro‐heterocycles

A CR, D Jose, S Joy - ChemistrySelect, 2022 - Wiley Online Library
The electronic structure, stereochemical aspects and charge transfer properties of the spiro
compound (5S, 8S) spiro‐{6‐phenyl‐1‐aza‐3‐oxa‐7‐thia‐bicyclo [3, 3, 0]‐octene‐8, 3'(2'H) …

A genetic algorithm approach to design principles for organic photovoltaic materials

LE de Sousa, DA da Silva Filho… - Advanced Theory …, 2020 - Wiley Online Library
The increase in the efficiency of organic photovoltaic (OPV) devices relies on understanding
the underlying science of several interconnected physical mechanisms that prevent the …