Bibliographic Details
| Title: |
Recent advances in understanding the structure and reactivity of clays using electronic structure calculations |
| Authors: |
Boulet, P.1 pascal.boulet@up.univ-mrs.fr, Greenwell, H.C.2, Stackhouse, S.3, Coveney, P.V.4 |
| Source: |
Journal of Molecular Structure: THEOCHEM. Apr2006, Vol. 762 Issue 1-3, p33-48. 16p. |
| Subjects: |
Clay, Zeolites, Catalysts, Electronic structure |
| Abstract: |
Abstract: Clays are layer-type aluminosilicate minerals. Being similar in chemistry to zeolites, they are often used as solid acid catalysts and sorbents, but have found a range of other applications, in particular, as a component of hybrid materials. In this article, we review the electronic structure computer simulation studies of clays to date, focusing in on important case studies. It is shown how ab initio calculations are able to aid the interpretation of experimental observation and the relationships between the structure and property of clays are highlighted. [Copyright &y& Elsevier] |
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Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Engineering Source |
