Recent advances in understanding the structure and reactivity of clays using electronic structure calculations
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| Title: | Recent advances in understanding the structure and reactivity of clays using electronic structure calculations |
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| 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] |
| 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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 20958620 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Recent advances in understanding the structure and reactivity of clays using electronic structure calculations – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Boulet%2C+P%2E%22">Boulet, P.</searchLink><relatesTo>1</relatesTo><i> pascal.boulet@up.univ-mrs.fr</i><br /><searchLink fieldCode="AR" term="%22Greenwell%2C+H%2EC%2E%22">Greenwell, H.C.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Stackhouse%2C+S%2E%22">Stackhouse, S.</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Coveney%2C+P%2EV%2E%22">Coveney, P.V.</searchLink><relatesTo>4</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%3A+THEOCHEM%22">Journal of Molecular Structure: THEOCHEM</searchLink>. Apr2006, Vol. 762 Issue 1-3, p33-48. 16p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Clay%22">Clay</searchLink><br /><searchLink fieldCode="DE" term="%22Zeolites%22">Zeolites</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysts%22">Catalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>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.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=20958620 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.theochem.2005.10.028 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 16 StartPage: 33 Subjects: – SubjectFull: Clay Type: general – SubjectFull: Zeolites Type: general – SubjectFull: Catalysts Type: general – SubjectFull: Electronic structure Type: general Titles: – TitleFull: Recent advances in understanding the structure and reactivity of clays using electronic structure calculations Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Boulet, P. – PersonEntity: Name: NameFull: Greenwell, H.C. – PersonEntity: Name: NameFull: Stackhouse, S. – PersonEntity: Name: NameFull: Coveney, P.V. IsPartOfRelationships: – BibEntity: Dates: – D: 02 M: 04 Text: Apr2006 Type: published Y: 2006 Identifiers: – Type: issn-print Value: 01661280 Numbering: – Type: volume Value: 762 – Type: issue Value: 1-3 Titles: – TitleFull: Journal of Molecular Structure: THEOCHEM Type: main |
| ResultId | 1 |
