A DFT study of volatile organic compounds adsorption on transition metal deposited graphene

[Display omitted] •VOCs removal via modified carbon-based adsorbent using density functional theory.•The single-vacancy defective graphene (SDG) with metal-deposited significantly increase the adsorption efficiency.•TM-doped SDG is a suitable adsorbent material for VOC removal.•Electron in hybridize...

Full description

Saved in:

Bibliographic Details
Published in:	Applied surface science Vol. 396; pp. 1712 - 1718
Main Authors:	Kunaseth, Manaschai, Poldorn, Preeyaporn, Junkeaw, Anchalee, Meeprasert, Jittima, Rungnim, Chompoonut, Namuangruk, Supawadee, Kungwan, Nawee, Inntam, Chan, Jungsuttiwong, Siriporn
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 28-02-2017
Subjects:	DFT Single-vacancy defective graphene Transition metal Volatile organic compounds Volatile organic compounds Single-vacancy defective graphene Transition metal DFT
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	[Display omitted] •VOCs removal via modified carbon-based adsorbent using density functional theory.•The single-vacancy defective graphene (SDG) with metal-deposited significantly increase the adsorption efficiency.•TM-doped SDG is a suitable adsorbent material for VOC removal.•Electron in hybridized sp2-orbitals of heteroatoms has an effect on mode of adsorption. Recently, elevated global emission of volatile organic compounds (VOCs) was associated to the acceleration and increasing severity of climate change worldwide. In this work, we investigated the performance of VOCs removal via modified carbon-based adsorbent using density functional theory. Here, four transition metals (TMs) including Pd, Pt, Ag, and Au were deposited onto single-vacancy defective graphene (SDG) surface to increase the adsorption efficiency. Five prototypical VOCs including benzene, furan, pyrrole, pyridine, and thiophene were used to study the adsorption capability of metal-deposited graphene adsorbent. Calculation results revealed that Pd, Pt, Au, and Ag atoms and nanoclusters bind strongly onto the SDG surface. In this study, benzene, furan and pyrrole bind in the π-interaction mode using delocalized π-electron in aromatic ring, while pyridine and thiophene favor X- interaction mode, donating lone pair electron from heteroatom. In terms of adsorption, pyridine VOC adsorption strengths to the TM-cluster doped SDG surfaces are Pt4 (−2.11eV)>Pd4 (−2.05eV)>Ag4 (−1.53eV)>Au4 (−1.87eV). Our findings indicate that TM-doped SDG is a suitable adsorbent material for VOC removal. In addition, partial density of states analysis suggests that benzene, furan, and pyrrole interactions with TM cluster are based on p-orbitals of carbon atoms, while pyridine and thiophene interactions are facilitated by hybridized sp2-orbitals of heteroatoms. This work provides a key insight into the fundamentals of VOCs adsorption on carbon-based adsorbent.
ISSN:	0169-4332 1873-5584
DOI:	10.1016/j.apsusc.2016.11.238