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

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.