scholarly journals Study on the adsorption mechanism of benzoylurea insecticides onto modified hyperbranched polysilicon materials

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28664-28673
Author(s):  
Chaoran Liu ◽  
Xiaodong Huang ◽  
Zilin Meng ◽  
Heng Qian ◽  
Xinya Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Functional Theory ◽  
Adsorption Studies ◽  
The Density Functional Theory ◽  
Benzoylurea Insecticides ◽  
End Group

Several hyperbranched polysilicon with different end group modifications were prepared, and the adsorption mechanism of benzoylureas onto the obtained materials were investigated based on the density functional theory and adsorption studies.

Adsorption Mechanism of Carbon Monoxide on PtRu and PtRuMo Surfaces in the Density Functional Theory Perspective

2014 ◽  
Vol 896 ◽  
pp. 537-540 ◽  
Author(s):  
Wahyu Tri Cahyanto
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Bridge Site ◽  
Hollow Site ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Binding Configuration

Adsorption mechanism of carbon monoxide (CO) on PtRu and PtRuMo alloy surfaces is investigated using density functional theory (DFT). It includes evaluation of binding configuration and the adsorption strength. The results show that CO preferentially adsorbs onto the 3 fold hollow site of the PtRu-surface, while on the PtRuMo surface we observe the shift from the fcc hollow site to near the bridge site. We also note that adsorption energy of CO on the PtRuMo is stronger than that of adsorption on the PtRu surface. From the charge transfer analysis, we conclude that the stronger binding energy is caused by the more charge transferred to the surface-adsorbate bonding region brought by alloying Mo to the PtRu.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

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