Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles

Abdulkader Tawfik, S; Cui, XY; Carter, DJ; Ringer, SP; Stampfl, C

Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles

Abdulkader Tawfik, S

Cui, XY Carter, DJ Ringer, SP Stampfl, C

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Publication Type:: Journal Article
Citation:: Physical Chemistry Chemical Physics, 2015, 17 (10), pp. 6925 - 6932
Issue Date:: 2015-03-14

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Field	Value	Language
dc.contributor.author	Abdulkader Tawfik, S https://orcid.org/0000-0003-3592-1419	en_US
dc.contributor.author	Cui, XY	en_US
dc.contributor.author	Carter, DJ	en_US
dc.contributor.author	Ringer, SP	en_US
dc.contributor.author	Stampfl, C	en_US
dc.date.issued	2015-03-14	en_US
dc.identifier.citation	Physical Chemistry Chemical Physics, 2015, 17 (10), pp. 6925 - 6932	en_US
dc.identifier.issn	1463-9076	en_US
dc.identifier.uri	http://hdl.handle.net/10453/118629
dc.description.abstract	This journal is © the Owner Societies. Atom implantation in graphene or graphene nanoribbons offers a rich opportunity to tune the material structure and functional properties. In this study, zigzag graphene nanoribbons with Ti or Sn adatoms stabilised on a double carbon vacancy site are theoretically studied to investigate their sensitivity to sulfur-containing gases (H2S and SO2). Due to the abundance of oxygen in the atmosphere, we also consider the sensitivity of the structures in the presence of oxygen. Density functional theory calculations are performed to determine the adsorption geometry and energetics, and nonequilibrium Green's function method is employed to compute the current-voltage characteristics of the considered systems. Our results demonstrate the sensitivity of both Ti- and Sn-doped systems to H2S, and the mild sensitivity of Ti-doped sensor systems to SO2. The Ti-doped sensor structure exhibits sensitivity to H2S with or without oxidation, while oxidation of the Sn-doped sensor structure reduces its ability to adsorb H2S and SO2 molecules. Interestingly, oxygen dissociates on the Ti-doped sensor structure, but it does not affect the sensor's response to the H2S gas species. Oxidation prevents the dissociation of the H-S bond when H2S adsorbs on the Ti-doped structure, thus enhancing its reusability for this gas species. Our study suggests the potential of Ti- and Sn-doped graphene in selective gas sensing, irrespective of the sensing performance of the bulk oxides.	en_US
dc.relation.ispartof	Physical Chemistry Chemical Physics	en_US
dc.relation.isbasedon	10.1039/c4cp05919k	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles	en_US
dc.type	Journal Article
utslib.citation.volume	10	en_US
utslib.citation.volume	17	en_US
utslib.for	020299 Atomic, Molecular, Nuclear, Particle and Plasma Physics not elsewhere classified	en_US
utslib.for	030304 Physical Chemistry of Materials	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	10	en_US
pubs.publication-status	Published	en_US
pubs.volume	17	en_US

Abstract:

This journal is © the Owner Societies. Atom implantation in graphene or graphene nanoribbons offers a rich opportunity to tune the material structure and functional properties. In this study, zigzag graphene nanoribbons with Ti or Sn adatoms stabilised on a double carbon vacancy site are theoretically studied to investigate their sensitivity to sulfur-containing gases (H2S and SO2). Due to the abundance of oxygen in the atmosphere, we also consider the sensitivity of the structures in the presence of oxygen. Density functional theory calculations are performed to determine the adsorption geometry and energetics, and nonequilibrium Green's function method is employed to compute the current-voltage characteristics of the considered systems. Our results demonstrate the sensitivity of both Ti- and Sn-doped systems to H2S, and the mild sensitivity of Ti-doped sensor systems to SO2. The Ti-doped sensor structure exhibits sensitivity to H2S with or without oxidation, while oxidation of the Sn-doped sensor structure reduces its ability to adsorb H2S and SO2 molecules. Interestingly, oxygen dissociates on the Ti-doped sensor structure, but it does not affect the sensor's response to the H2S gas species. Oxidation prevents the dissociation of the H-S bond when H2S adsorbs on the Ti-doped structure, thus enhancing its reusability for this gas species. Our study suggests the potential of Ti- and Sn-doped graphene in selective gas sensing, irrespective of the sensing performance of the bulk oxides.

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http://hdl.handle.net/10453/118629