Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2562
Title: First principles analysis of graphene and its ability to maintain long-ranged interaction with H2S
Authors: Hegde, Vinay I.
Shirodkar, Sharmila N.
Tit, Nacir
Waghmare, Umesh V.
Yamani, Zain H.
Keywords: Physical Chemistry
Condensed Matter Physics
Electronic Structure Of Graphene
Impurity And Defect Levels
Adsorption Kinetics
Desorption Kinetics
Carbon Nanotubes
Complex Materials
Simulations
Graphite
Hydrogen
Vacancy
Sensor
Films
Issue Date: 2014
Publisher: Elsevier Science Bv
Citation: Hegde, VI; Shirodkar, SN; Tit, N; Waghmare, UV; Yamani, ZH, First principles analysis of graphene and its ability to maintain long-ranged interaction with H2S. Surface Science 2014, 621, 168-174, http://dx.doi.org/10.1016/j.susc.2013.11.015
Surface Science
621
Abstract: We determine the chemical activity of (a) carbon site of pristine graphene, (b) Stone-Wales (SW) defect site, and (c) BN-sites of BN-doped graphene towards adsorption of a toxic gas H2S, through comparative analysis based on first-principles density functional theoretical calculations incorporating van der Waals (vdW) interactions. While the adsorption of H2S is weak at both C and BN sites with a binding energy of 15 k J/mol, it is significantly stronger at the Stone-Wales defect site with a much higher binding energy of 26 k J/mol. This is clearly reflected in the contrasting orientation of H2S molecule in the relaxed geometries: the sulfur atom of H2S is closer to graphene (at a distance 3.14 angstrom) during physisorption at C and BN sites, while the molecule's H atoms come closer to graphene (at a distance 2.84 angstrom) during physisorption at the Stone-Wales defect site. The origin of the stronger binding interaction between H2S and a SW defect site is attributed to two possible reasons: (i) an increase in the vdW interaction; and (ii) the lowering of both energy of the HOMO level and the total energy of the H2S molecule in attaining a stable configuration. Our findings are compared to the available theoretical results and their technological relevance is further discussed. (C) 2013 Published by Elsevier B.V.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2562
ISSN: 0039-6028
Appears in Collections:Research Articles (Umesh V. Waghmare)

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