Density functional theory study on the enhanced adsorption mechanism of gaseous pollutants on Al-doped Ti<inf>2</inf>CO<inf>2</inf> monolayer

Wu, Z; Zhou, J; Li, D; Ao, Z; An, T; Wang, G

Density functional theory study on the enhanced adsorption mechanism of gaseous pollutants on Al-doped Ti<inf>2</inf>CO<inf>2</inf> monolayer

Wu, Z Zhou, J Li, D Ao, Z An, T Wang, G

Permalink

Publisher:: Elsevier
Publication Type:: Journal Article
Citation:: Sustainable Materials and Technologies, 2021, 29, pp. 1-12
Issue Date:: 2021-09-01

Closed Access

	Filename	Description	Size
	1-s2.0-S221499372100049X-main.pdf	Published version	4.89 MB	Adobe PDF	View/Open

Copyright Clearance Process

Recently Added
In Progress
Closed Access

This item is closed access and not available.

Full metadata record

Field	Value	Language
dc.contributor.author	Wu, Z
dc.contributor.author	Zhou, J
dc.contributor.author	Li, D
dc.contributor.author	Ao, Z
dc.contributor.author	An, T
dc.contributor.author	Wang, G https://orcid.org/0000-0003-4295-8578
dc.date.accessioned	2022-01-29T06:46:17Z
dc.date.available	2022-01-29T06:46:17Z
dc.date.issued	2021-09-01
dc.identifier.citation	Sustainable Materials and Technologies, 2021, 29, pp. 1-12
dc.identifier.issn	2214-9929
dc.identifier.issn	2214-9937
dc.identifier.uri	http://hdl.handle.net/10453/153802
dc.description.abstract	Inorganic toxic gases (ITGs) and volatile organic compounds (VOCs) are two kinds of typical hazardous gaseous pollutants harming human health. The removal of them is still an enormous challenge. Based on density functional theory (DFT) calculations in this work, Al-doped Ti2CO2 (ATCO), a single-atom-decorated MXene, is expected to be a more effective adsorbent for these gases than pristine Ti2CO2 (TCO) due to the outstanding adsorption capacity and superb electrical properties. We then shed light on the mechanism of enhanced adsorption by ATCO. The results of Mulliken charge analysis, partial density of states (PDOS) and deformation charge density (DCD) confirm the change of charge distribution on ATCO surface after the decoration of Al atom. Obviously, Al atom can act as a bridge to promote the formation of chemical bonds between the adsorbed gases and ATCO substrate. This work not only provides a promising material for the adsorption of gaseous pollutants, but also explores a new avenue for designing and fabricating MXene-based non-noble metal materials in the area of gas adsorbents.
dc.language	English
dc.publisher	Elsevier
dc.relation.ispartof	Sustainable Materials and Technologies
dc.relation.isbasedon	10.1016/j.susmat.2021.e00294
dc.rights	info:eu-repo/semantics/closedAccess
dc.title	Density functional theory study on the enhanced adsorption mechanism of gaseous pollutants on Al-doped Ti<inf>2</inf>CO<inf>2</inf> monolayer
dc.type	Journal Article
utslib.citation.volume	29
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	closed_access	*
pubs.consider-herdc	false
dc.date.updated	2022-01-29T06:46:14Z
pubs.publication-status	Published
pubs.volume	29

Abstract:

Inorganic toxic gases (ITGs) and volatile organic compounds (VOCs) are two kinds of typical hazardous gaseous pollutants harming human health. The removal of them is still an enormous challenge. Based on density functional theory (DFT) calculations in this work, Al-doped Ti2CO2 (ATCO), a single-atom-decorated MXene, is expected to be a more effective adsorbent for these gases than pristine Ti2CO2 (TCO) due to the outstanding adsorption capacity and superb electrical properties. We then shed light on the mechanism of enhanced adsorption by ATCO. The results of Mulliken charge analysis, partial density of states (PDOS) and deformation charge density (DCD) confirm the change of charge distribution on ATCO surface after the decoration of Al atom. Obviously, Al atom can act as a bridge to promote the formation of chemical bonds between the adsorbed gases and ATCO substrate. This work not only provides a promising material for the adsorption of gaseous pollutants, but also explores a new avenue for designing and fabricating MXene-based non-noble metal materials in the area of gas adsorbents.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/153802