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RISTheoretical Study on the Sulfur Dioxide Adsorption on the Single-Walled Carbon Nanotube
We investigated the SO2 molecule adsorption on (6, 6) SWCNT with using DFT calculations.
We found that SO2 molecule is charge acceptor in this adsorption process. Although the low
charge transfer and small ...
Natural Bond Orbital Analysis of Sulfur Dioxide Adsorption on the Single- Walled Carbon Nanotube
Natural bond orbital analysis of sulfur dioxide adsorption on the Single-Walled Carbon Nano Tube (SWCNT) has been performed. This analysis determines the interaction extent of donor- acceptor in
adsorption process ...
Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism
In this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (CNT) are investigated. Three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and ...
Time-dependent properties and major electronic transitions in diphenylbacteriochlorin as a dye in DSSC: A quantum chemistry study
A metal-free type organic molecule, LS-00, based on bacteriochlorin macrocyclic structure has been investigated. In order to estimate the light harvesting efficiency (LHE) of the corresponding molecule [1], the excited ...
A bacteriochlorin-based structure with a good planarity in charge transfer in DSSCs
A dye molecule based on the bacteriochlorin (Bacteriochlorins are planar, highly conjugated macrocyclic molecules [1]), LS-01, as a sensitizer in the dye-sensitized solar cells (DSSCs) has been investigated. This molecule ...