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Ag Supported Si-Doped Graphene for Hydrogen Sulphide Detection: A First-Principles Investigation

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Abstract:

The adsorption of H2S molecule on Si-doped and Ag supported Si-doped graphene is studied by first-principles calculations. We find that the H2S floats on the Si-doped graphene sheet, indicating a weak physisorption. The calculated net charge transfer, charge density difference and density of states give evidence that the adsorption of H2S on Ag supported Si-doped graphene is by chemisorption. Moreover, the desorption and dissociation of H2S adsorbed on Ag supported Si-doped graphene occur at the external electric field of 1.4 and -0.8 V/Å, respectively. Therefore, the Ag supported Si-doped graphene can be expected to be a novel sensor for the detection of H2S gas.

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Periodical:

Advanced Materials Research (Volumes 602-604)

Pages:

37-40

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.602-604.37

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Online since:

December 2012

Authors:

Xian Qin, Qing Yuan Meng, Yu Fei Gao

Keywords:

Ag-Sig, Charge Density Difference, Desorption, Dissociation, DOS, Electric Field

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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