Cookies Policy
X

This site uses cookies. By continuing to browse the site you are agreeing to our use of cookies.

I accept this policy

Find out more here

Interaction of Co2 With Small Rutile Crystallites - an Ehmo Study

No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.

Brill’s MyBook program is exclusively available on BrillOnline Books and Journals. Students and scholars affiliated with an institution that has purchased a Brill E-Book on the BrillOnline platform automatically have access to the MyBook option for the title(s) acquired by the Library. Brill MyBook is a print-on-demand paperback copy which is sold at a favorably uniform low price.

Access this article

+ Tax (if applicable)
Add to Favorites
You must be logged in to use this functionality

image of Research on Chemical Intermediates

Several possible adsorption sites and adsorption geometries of CO2 on small rutile fragments were studied by Extended Hückel Molecular Orbital (EHMO) calculations. The parameters for the rutile part were optimised to reproduce the experimental rutile bulk structure and were tested in several small clusters up to [(TiO2)31(OH)32]32- •6H2O, a 175 atoms cluster. It was found that the average experimental bond legth can be reproduced with good accuracy. However the slight distortion of the TiO6 octahedra is calculated with the wrong sign (four long and two short Ti-O bonds). The agreement for the angle αo-Ti-o is less satisfactory. The study shows that CO2 can adsorb on fivefold coordinated surface titanium sites as well as surface oxygen sites. This means that CO2 can act as either Lewis base or acid. In the case of binding as a Lewis base, CO2 can adsorb linearly forming a single Ti-OCO bond, or interact with two neighboring Ti4+ sites. A chelating structure forming two Ti-O bonds was found to be weakly stable at the most. When CO2 behaves as a Lewis acid, a carbonate-like structure is formed by interaction with either terminal oxygen ions or bridging oxygen centers.

Affiliations: 1: Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

10.1163/156856797X00510
/content/journals/10.1163/156856797x00510
dcterms_title,pub_keyword,dcterms_description,pub_author
6
3
Loading
Loading

Full text loading...

/content/journals/10.1163/156856797x00510
Loading

Data & Media loading...

http://brill.metastore.ingenta.com/content/journals/10.1163/156856797x00510
Loading

Article metrics loading...

/content/journals/10.1163/156856797x00510
1997-01-01
2016-12-06

Sign-in

Can't access your account?
  • Tools

  • Add to Favorites
  • Printable version
  • Email this page
  • Subscribe to ToC alert
  • Get permissions
  • Recommend to your library

    You must fill out fields marked with: *

    Librarian details
    Your details
    Why are you recommending this title?
    Select reason:
     
    Research on Chemical Intermediates — Recommend this title to your library
  • Export citations
  • Key

  • Full access
  • Open Access
  • Partial/No accessInformation