IDEAS home Printed from https://ideas.repec.org/a/wsi/srlxxx/v23y2016i01ns0218625x1550095x.html
   My bibliography  Save this article

First Principles Study Of Hcn Adsorption On Graphene Doped With 5d Transition Metal

Author

Listed:
  • HAI-KUAN DONG

    (School of Mathematics and Physics, Bohai University, Liaoning Jinzhou 121013, P. R. China)

  • YONG-PING WANG

    (School of Mathematics and Physics, Bohai University, Liaoning Jinzhou 121013, P. R. China)

  • LI BIN SHI

    (School of Mathematics and Physics, Bohai University, Liaoning Jinzhou 121013, P. R. China)

Abstract

Hydrogen cyanide (HCN) adsorption on graphene doped with 5d transition metal (TM) is investigated by the first principles based on density functional theory. It is observed that Hg atom cannot be doped into graphene due to saturated valence electron configurations of 5d106s2. Three kinds of HCN adsorption configurations are investigated, in which H, C and N in HCN are close to the adsorption site, respectively. The most stable adsorption configuration is obtained by total energy optimization. HCN adsorption can be studied by adsorption energy and electron density difference. HCN can only be physisorbed on Ir, Pt and Au-doped graphenes, while chemisorption is observed for Lu, Hf, Ta, W, Re and Os-doped graphenes. The band structure is calculated by B3LYP and Generalized gradient approximation (GGA) functionals. It is observed from B3LYP method that the conductivity of Lu, Hf, Re and Os-doped graphenes does not obviously change before and after HCN adsorption. Ta and W-doped graphenes change from semiconductor to metal after adsorption of HCN molecule. The results indicate that Ta and W-doped graphenes may be a promising sensor for detecting HCN. This study provides a useful basis for understanding of a wide variety of physical properties on graphene.

Suggested Citation

  • Hai-Kuan Dong & Yong-Ping Wang & Li Bin Shi, 2016. "First Principles Study Of Hcn Adsorption On Graphene Doped With 5d Transition Metal," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 23(01), pages 1-9, February.
    • Handle: RePEc:wsi:srlxxx:v:23:y:2016:i:01:n:s0218625x1550095x
    DOI: 10.1142/S0218625X1550095X
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0218625X1550095X
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0218625X1550095X?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to

    for a different version of it.

    More about this item

    Keywords

    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:srlxxx:v:23:y:2016:i:01:n:s0218625x1550095x. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/srl/srl.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.