Journal
SCIENTIFIC REPORTS
Volume 11, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41598-020-80566-w
Keywords
-
Categories
Funding
- Government of the Russian Federation (Act 211) [02.A03.21.0011]
- Ministry of Science and Higher Education of Russia [FENU-2020-0019]
- Iran Nanotechnology Initiative Council
Ask authors/readers for more resources
Experimental and computational studies were conducted on a new type of mesoporous silica, showing effective dye removal from water through adsorption process. Simulation results demonstrated the adsorption and removal mechanisms, providing valuable information on quantum chemical properties.
Experimental and computational works were carried out on a new type of mesoporous silica. In the experimental section, functionalized hollow mesosilica spheres were prepared via a facile technique and then evaluated using some analytical techniques (FESEM, TEM, L-XRD, FTIR, BET-BJH, and TGA). The obtained results revealed that the synthesized material had hollow structure with a diamino-grafted porous shell. The molecular separation of crystal Violet (CV) and neutral Red (NR) dyes from water were investigated by adsorption process using the synthesized powder. Influence of adsorbent loading was evaluated as adsorption ability and dyes removal efficiency. Also, the obtained modeling results revealed appropriate fitting of data with non-linear Langmuir model. The theoretical studies were employed to study the adsorption and removal mechanism of cationic (CV and NR) and anionic (orange II (OII)) dyes using molecular dynamics calculations. Moreover, the simulation outcomes provided valuable information about quantum chemical properties including the HOMO-LUMO maps, chemical reactivity, global softness (sigma) and hardness (eta) for silica-linker-water-dyes components.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available