IDEAS home Printed from https://ideas.repec.org/a/wsi/srlxxx/v10y2003i02n03ns0218625x03005281.html
   My bibliography  Save this article

Theoretical Investigation of NO Oxidation over TiO2-Anatase

Author

Listed:
  • Basma Mguig

    (Laboratoire de Chimie Théorique, Université P. et M. Curie, 4 Place Jussieu case 137, 75252 Paris cedex 05, France)

  • Monica Calatayud

    (Laboratoire de Chimie Théorique, Université P. et M. Curie, 4 Place Jussieu case 137, 75252 Paris cedex 05, France)

  • Christian Minot

    (Laboratoire de Chimie Théorique, Université P. et M. Curie, 4 Place Jussieu case 137, 75252 Paris cedex 05, France)

Abstract

We present periodic DFT calculations to study the NO adsorption on stoichiometric (100) and (001) TiO2-anatase surfaces. The adsorption on the Ti atoms, involving an oxidation of the substrate, is very weak. The adsorption on the O atoms, involving a reduction of the substrate, is possible when these atoms are in terminal position. Then, nitrite and nitrates can be formed. The adsorption energy for their formation on an oxygen-terminated slab model is ten times larger than the molecular NO adsorption on a titanium atom.

Suggested Citation

  • Basma Mguig & Monica Calatayud & Christian Minot, 2003. "Theoretical Investigation of NO Oxidation over TiO2-Anatase," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 10(02n03), pages 175-182.
    • Handle: RePEc:wsi:srlxxx:v:10:y:2003:i:02n03:n:s0218625x03005281
    DOI: 10.1142/S0218625X03005281
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0218625X03005281
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0218625X03005281?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.

    More about this item

    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:10:y:2003:i:02n03:n:s0218625x03005281. 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.