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Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations.

Abstract：

:Tetrachlorodibenzodioxin (TCDD) is one of the most famous dioxin families that is hazardous to humans and the environment. Designing cheap and novel catalysts for its detecting and removing is an essential need for the environment. In this work, DFT + VdW is used to investigate the potentiality of proposed catalysts in adsorbing and dissociating TCDD. P-type and N-type charge carrier effects on the adsorption process are modeled by doping of B/Al and N/P atoms in the graphene. Al-doped graphene, with - 1.27 eV adsorption energy, has the highest possibility to adsorb TCDD. P-type dopants have higher interactions with TCDD in comparing with N-type dopants. Introducing positive and negative charges on the studied complexes shows that in all complexes, the driving force of complexation is π-π stacking except for the Al-doped graphene. Dissociative adsorption studies show that unlike literature data, chlorine atoms on the surface of studied catalysts are not dissociated from TCDD, and instead, C-O bonds in TCDD are dissociated symmetrically and asymmetrically. Data show that Al-doped graphene is the best catalyst for symmetrical dissociation, and pure graphene is the best one for asymmetrical dissociation of TCDD.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Behjatmanesh-Ardakani R,Heydari A

doi

10.1007/s00894-020-04387-4

subject

Has Abstract

pub_date

2020-06-03 00:00:00

pages

164

issue

6

eissn

1610-2940

issn

0948-5023

pii

10.1007/s00894-020-04387-4

journal_volume

26

pub_type

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