Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface

2019 ◽  
Vol 1150 ◽  
pp. 10-17 ◽  
Author(s):  
Hai-Chuan Qin ◽  
Qiao-Qiao Qin ◽  
Hui Luo ◽  
Wei Wei ◽  
Liu-Xie Liu ◽  
...  
Keyword(s):  
Environmental Effects ◽  
Theoretical Study ◽  
Tio2 Surface ◽  
Adsorption Characteristics

scholarly journals The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO2 surface: a DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 2104-2112
Author(s):  
Qiaoqiao Qin ◽  
Haichuan Qin ◽  
Kai Li ◽  
Ruolan Tan ◽  
Xiangyang Liu ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Degradation Mechanism ◽  
Anatase Tio2 ◽  
Dft Study ◽  
Tio2 Surface ◽  
Functional Theory ◽  
Adsorption Characteristics

The adsorption characteristics and degradation mechanism of tinidazole on TiO2(101) and (001) surfaces under vacuum and aqueous solution conditions were studied by density functional theory (DFT).

Theoretical study on the interaction of iodide electrolyte/organic dye with the TiO2 surface in dye-sensitized solar cells

2020 ◽  
Vol 22 (45) ◽  
pp. 26410-26418
Author(s):  
Yohannes Mulugeta Hailu ◽  
Minh Tho Nguyen ◽  
Jyh-Chiang Jiang
Keyword(s):  
Solar Cells ◽  
Significant Role ◽  
Theoretical Study ◽  
Dye Sensitized Solar Cells ◽  
Organic Dye ◽  
Semiconductor Surface ◽  
Tio2 Surface ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

The iodide/triiodide interaction with the dye on a semiconductor surface plays a significant role in understanding the dye-sensitized solar cells (DSSCs) mechanism and improving its efficiency.

scholarly journals Understanding TADF: a joint experimental and theoretical study of DMAC-TRZ

2021 ◽  
Vol 23 (1) ◽  
pp. 378-387
Author(s):  
Rama Dhali ◽  
D. K. Andrea Phan Huu ◽  
Francesco Bertocchi ◽  
Cristina Sissa ◽  
Francesca Terenziani ◽  
...  
Keyword(s):  
Environmental Effects ◽  
Theoretical Study ◽  
The Matrix

TADF offers a promising way to harvest triplets in OLED for improved efficiency. To concurrently optimize the dye inside the matrix, a thorough experimental and theoretical study is presented of a the TADF dye addressing environmental effects.

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