Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution

Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation... Atomistic simulation techniques have been employed to model the dissociative adsorption of water at three-, four- and five-coordinated surface sites of CaO and MgO crystals in a series of partial coverages. All sites can be hydroxylated but the lower-coordinated sites are found to be more reactive. The calculated hydration energies agree with experiment where available. Investigating dissolution of cation-oxygen pairs from various surface sites shows the process to be energetically possible on all surfaces but more exothermic at the lower-coordinated sites. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution

Loading next page...
 
/lp/springer_journal/computer-simulation-of-dissociative-adsorption-of-water-on-cao-and-mgo-Ygpdh0ERQA
Publisher
Springer Netherlands
Copyright
Copyright © 1999 by Springer
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856799X00301
Publisher site
See Article on Publisher Site

Abstract

Atomistic simulation techniques have been employed to model the dissociative adsorption of water at three-, four- and five-coordinated surface sites of CaO and MgO crystals in a series of partial coverages. All sites can be hydroxylated but the lower-coordinated sites are found to be more reactive. The calculated hydration energies agree with experiment where available. Investigating dissolution of cation-oxygen pairs from various surface sites shows the process to be energetically possible on all surfaces but more exothermic at the lower-coordinated sites.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Apr 15, 2009

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve Freelancer

DeepDyve Pro

Price
FREE
$49/month

$360/year
Save searches from
Google Scholar,
PubMed
Create lists to
organize your research
Export lists, citations
Read DeepDyve articles
Abstract access only
Unlimited access to over
18 million full-text articles
Print
20 pages/month
PDF Discount
20% off