Please use this identifier to cite or link to this item:
|Title:||Strain effects on enhanced hydrogen sulphide detection capability of Ag-decorated defective Graphene: A first-principles investigation||Authors:||Qin, X.
density functional theory
graphene-based gas sensor
uniform tensile strain
|Issue Date:||10-Oct-2012||Citation:||Qin, 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||Abstract:||Strain 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.||Source Title:||Modern Physics Letters B||URI:||http://scholarbank.nus.edu.sg/handle/10635/98029||ISSN:||02179849||DOI:||10.1142/S0217984912501667|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Oct 22, 2021
WEB OF SCIENCETM
checked on Oct 22, 2021
checked on Oct 14, 2021
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.