Structural Effect of Phenylcarbazole-based Molecules on the Exciplex-Forming Co-Host System to Achieve Highly Efficient Phosphorescent OLEDs with Low Efficiency Roll-off

2021 ◽  
Author(s):  
Chih-Chien Lee ◽  
Nurul Ridho Al Amin ◽  
Jing-Jie Xu ◽  
Bo-Cheng Wang ◽  
Dian Luo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Effect ◽  
Functional Theory ◽  
Host System ◽  
Highly Efficient ◽  
Low Efficiency

In this work, five phenylcarbazole-based molecules (PhCzs), i.e., PhCzp-Me, PhCzm-Me, PhCNCzp-Me, PhCNCzp-MeCzPh, and PhCNCzm-MeCzPh, were synthesized by linking two phenylcarbazole moieties with m-xylene or p-xylene as π-linker. Density functional theory...

Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N2 to NH3: a density functional theory study

2019 ◽  
Vol 7 (24) ◽  
pp. 14510-14518 ◽  
Author(s):  
Qianyi Cui ◽  
Gangqiang Qin ◽  
Weihua Wang ◽  
Geethalakshmi K. R. ◽  
Aijun Du ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Highly Efficient ◽  
Low Overpotential

A Mo-based MOF is an efficient electrocatalyst for the N2 reduction reaction with a low overpotential of 0.18 V.

Single molybdenum center supported on N-doped black phosphorus as an efficient electrocatalyst for nitrogen fixation

Nanoscale ◽  
2019 ◽  
Vol 11 (28) ◽  
pp. 13600-13611 ◽  
Author(s):  
Pengfei Ou ◽  
Xiao Zhou ◽  
Fanchao Meng ◽  
Cheng Chen ◽  
Yiqing Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nitrogen Fixation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Functional Theory ◽  
Highly Efficient

Single Mo center supported on N-doped black phosphorus is predicted to be a compelling highly efficient and durable catalyst for electrochemical N2 fixation by density functional theory calculations.

scholarly journals Highly efficient evaluation of diffusion networks in Li ionic conductors using a 3D-corrugation descriptor

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Arthur France-Lanord ◽  
Ryoji Asahi ◽  
Benoît Leblanc ◽  
Joohwi Lee ◽  
Erich Wimmer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Topological Analysis ◽  
Ion Conductivity ◽  
Three Dimensions ◽  
Ionic Conductors ◽  
Functional Theory ◽  
Highly Efficient ◽  
Li Ion

Abstract A highly efficient computational approach for the screening of Li ion conducting materials is presented and its performance is demonstrated for olivine-type oxides and thiophosphates. The approach is based on a topological analysis of the electrostatic (Coulomb) potential obtained from a single density functional theory calculation augmented by a Born-Mayer-type repulsive term between Li ions and the anions of the material. This 3D-corrugation descriptor enables the automatic determination of diffusion pathways in one, two, and three dimensions and reproduces migration barriers obtained from density functional theory calculations using nudged elastic band method within approximately 0.1 eV. Importantly, it correlates with Li ion conductivity. This approach thus offers an efficient tool for evaluating, ranking, and optimizing materials with high Li-ion conductivity.

Design of highly-efficient g-C3N4 based metal monoatom catalysts by two extra-NM1 atoms: Density functional theory simulations

2021 ◽  
Author(s):  
Miaogen Chen ◽  
Wenya Chang ◽  
Yaxin Shi ◽  
Wei Liu ◽  
Can Li
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Functional Theory ◽  
Highly Efficient

Graphitic carbon nitride (g-C3N4) is recognized as a favorable substrate of monoatom catalyst due to its uniform nanoholes for anchoring the metal monoatom, while the oxygen evolution reaction (OER) overpotential...

scholarly journals Electric Double Layers with Surface Charge Regulation Using Density Functional Theory

Entropy ◽  
2020 ◽  
Vol 22 (2) ◽  
pp. 132 ◽  
Author(s):  
Dirk Gillespie ◽  
Dimiter N. Petsev ◽  
Frank van Swol
Keyword(s):  
Density Functional Theory ◽  
Local Structure ◽  
Density Functional ◽  
Mean Field ◽  
Electrolyte Solutions ◽  
Structural Effect ◽  
Double Layers ◽  
Functional Theory ◽  
Electric Double Layers ◽  
Coulombic Interactions

Surprisingly, the local structure of electrolyte solutions in electric double layers is primarily determined by the solvent. This is initially unexpected as the solvent is usually a neutral species and not a subject to dominant Coulombic interactions. Part of the solvent dominance in determining the local structure is simply due to the much larger number of solvent molecules in a typical electrolyte solution.The dominant local packing of solvent then creates a space left for the charged species. Our classical density functional theory work demonstrates that the solvent structural effect strongly couples to the surface chemistry, which governs the charge and potential. In this article we address some outstanding questions relating double layer modeling. Firstly, we address the role of ion-ion correlations that go beyond mean field correlations. Secondly we consider the effects of a density dependent dielectric constant which is crucial in the description of a electrolyte-vapor interface.

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