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

Beskrivning

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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Publiceringsår

2024

Typ av data

Upphovspersoner

Jyväskylä universitet

Kemian laitos

Hanan Ibrahim - Upphovsperson

Timo Weckman - Utgivare

Karoliina Honkala - Medarbetare

Projekt

Övriga uppgifter

Vetenskapsområden

Kemi

Språk

Öppen tillgång

Öppet

Licens

Creative Commons Attribution 4.0 International (CC BY 4.0)

Nyckelord

density functional theory, methylene blue

Ämnesord

Temporal täckning

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