Transformative Pyrolysis of Cellulose/MIL-100(Fe) Composite: A Combined Experimental and DFT Study on Dye Removal

Transformative Pyrolysis of Cellulose/MIL-100(Fe) Composite: A Combined Experimental and DFT Study on Dye Removal

Description

The adsorption structures for methylene blue on different pyrolysis products investigated in the study. The files contained in the archive present structures for Fe(110), Fe3C, Fe3O4 and graphene with methylene blue, both in cationic form and with the chloride counter-ion present. All trajectories are in the ASE ”traj”-format.
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Year of publication

2024

Authors

Kemian laitos

Hanan Ibrahim - Creator

Timo Weckman - Publisher

Karoliina Honkala - Contributor

Other information

Fields of science

Chemical sciences

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

density functional theory, methylene blue
Transformative Pyrolysis of Cellulose/MIL-100(Fe) Composite: A Combined Experimental and DFT Study on Dye Removal - Research.fi