IDEAS home Printed from https://ideas.repec.org/a/wsi/srlxxx/v25y2018i06ns0218625x19500033.html
   My bibliography  Save this article

A van der WAALS CORRECTED DFT STUDY OF CHEMICAL SENSING OF SULFUR DIOXIDE MOLECULE BY NITROGEN-DOPED Au DECORATED TiO2 NANOPARTICLES

Author

Listed:
  • AMIRALI ABBASI

    (Molecular Simulation Laboratory (MSL), Azarbaijan Shahid, Madani University, Tabriz, Iran2Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran3Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran)

  • JABER JAHANBIN SARDROODI

    (Molecular Simulation Laboratory (MSL), Azarbaijan Shahid, Madani University, Tabriz, Iran2Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran3Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran)

Abstract

We have studied the adsorption of SO2 molecule on the pristine and nitrogen-doped Au decorated TiO2 nanoparticles using density functional theory (DFT) calculations, taking into attention van der Waals (vdW) interactions. Theoretically, it was found that SO2 molecule adsorbs on the Au decorated TiO2 in a bridge geometry. The adsorption of SO2 molecule on both the Au and TiO2 sides were considered. On the TiO2 side, the fivefold coordinated titanium sites were found to be the most stable binding sites, providing double contacting point between the nanoparticle and SO2. The results suggest that the adsorption of SO2 on the N-doped Au decorated TiO2 is more energetically favorable than the adsorption on the pristine one. Thus, nitrogen doping is dominant during the adsorption of SO2. The changes in the electronic structure of the system and the net charge transfer upon adsorption of SO2 molecule were studied in detail. Also, HOMO–LUMO isosurfaces of the adsorption systems were presented for discussion of results. By considering large overlaps in the projected density of states (PDOSs) of the interacting atoms, we found that the molecule is bound most strongly to the Au and fivefold coordinated titanium positions. The inclusion of vdW interactions is important for obtaining final equilibrium adsorption configurations of SO2 on Au decorated TiO2 nanoparticles. Our results thus suggest that N-doped Au decorated TiO2 would be an efficient sensor for SO2 gas detection in the environment.

Suggested Citation

  • Amirali Abbasi & Jaber Jahanbin Sardroodi, 2018. "A van der WAALS CORRECTED DFT STUDY OF CHEMICAL SENSING OF SULFUR DIOXIDE MOLECULE BY NITROGEN-DOPED Au DECORATED TiO2 NANOPARTICLES," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 25(06), pages 1-13, August.
    • Handle: RePEc:wsi:srlxxx:v:25:y:2018:i:06:n:s0218625x19500033
    DOI: 10.1142/S0218625X19500033
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0218625X19500033
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0218625X19500033?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 search for a different version of it.

    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:25:y:2018:i:06:n:s0218625x19500033. 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.