Computational study on interactions between CO2 and (TiO2)n clusters at specific sites
Sign Up to like & getrecommendations! Published in 2019 at "Chinese Journal of Chemical Physics"
DOI: 10.1063/1674-0068/cjcp1905108
Abstract: The energetic pathways of adsorption and activation of carbon dioxide (CO2) on low-lying compact (TiO2)n clusters are systematically investigated by using electronic structure calculations based on density-functional theory (DFT). Our calculated results show that CO2… read more here.
Keywords: study interactions; computational study; co2 tio2; tio2 clusters ... See more keywords
Density Functional Theory Study of Optical and Electronic Properties of (TiO2)n=5,8,68 Clusters for Application in Solar Cells
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26040955
Abstract: A range of solution-processed organic and hybrid organic−inorganic solar cells, such as dye-sensitized and bulk heterojunction organic solar cells have been intensely developed recently. TiO2 is widely employed as electron transporting material in nanostructured TiO2… read more here.
Keywords: tio2; density functional; optical electronic; tio2 clusters ... See more keywords