Please use this identifier to cite or link to this item: https://doi.org/10.1142/S0217984912501667
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dc.titleStrain effects on enhanced hydrogen sulphide detection capability of Ag-decorated defective Graphene: A first-principles investigation
dc.contributor.authorQin, X.
dc.contributor.authorMeng, Q.
dc.contributor.authorFeng, Y.P.
dc.date.accessioned2014-10-16T09:42:10Z
dc.date.available2014-10-16T09:42:10Z
dc.date.issued2012-10-10
dc.identifier.citationQin, X., Meng, Q., Feng, Y.P. (2012-10-10). Strain effects on enhanced hydrogen sulphide detection capability of Ag-decorated defective Graphene: A first-principles investigation. Modern Physics Letters B 26 (25) : -. ScholarBank@NUS Repository. https://doi.org/10.1142/S0217984912501667
dc.identifier.issn02179849
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/98029
dc.description.abstractStrain effects on hydrogen sulphide (H 2S) adsorption on Ag-decorated StoneWales (SW) defect in graphene were investigated by density functional theory calculations. The results indicate that an Ag adatom is easily pinned chemically on the top of the most stretched CC bond at the SW defect in graphene without mechanical strains. A modest uniform tensile strain (8%) applied in defective graphene greatly increases the binding energy of Ag by 44%, indicating the strain enhanced stabilization of Ag on SW defect. Using the resulting Ag-decorated defective graphene (AgSWg) composite as a model for H 2S molecule detection, we found that the tensile strain has little effects on the interaction between the molecule and the composite, and the adsorption energies of H 2S around 1.6 eV which is six times larger than that on pristine graphene are produced. The enhanced H 2S adsorption on AgSWg is attributed to charge transfer from the molecule to the graphene through the bridge-like Ag adatom. In addition, the electronic property of the AgSWg under different strains changes from a metallic state to a semiconductor state upon H 2S adsorption, which should lead to an observable change in its conductivity. These findings pave the way for future development of graphene-based gas sensor. © 2012 World Scientific Publishing Company.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1142/S0217984912501667
dc.sourceScopus
dc.subjectAg adatom
dc.subjectdensity functional theory
dc.subjectgraphene-based gas sensor
dc.subjectStoneWales defect
dc.subjectuniform tensile strain
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1142/S0217984912501667
dc.description.sourcetitleModern Physics Letters B
dc.description.volume26
dc.description.issue25
dc.description.page-
dc.description.codenMPLBE
dc.identifier.isiut000308489800007
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