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The role of dispersive forces determining the energetics of adsorption in Ti zeolites.

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Title: The role of dispersive forces determining the energetics of adsorption in Ti zeolites.
Authors: Signorile, Matteo1, Damin, Alessandro1 alessandro.damin@unito.it, Bonino, Francesca1, Crocellà, Valentina1, Lamberti, Carlo1,2,3, Bordiga, Silvia1,4
Source: Journal of Computational Chemistry. 11/15/2016, Vol. 37 Issue 30, p2659-2666. 8p.
Subjects: Dispersive interactions, Bioenergetics, Zeolites, Titanium oxidation, Catalysis
Abstract: Ti-zeolites are interesting materials because of their key role in partial oxidation reactions, as well as under a fundamental point of view being regarded as single site catalysts. Both experimental and computational approaches have been widely applied to the characterization of their active sites, reaching a level of knowledge unmatchable by most other important catalysts. However, several questions are still open, being a proper energetic simulation of the adsorption process of simple molecules, fitting with the experimental outcomes, still missing. The present work wants to underline the role of dispersive forces in correctly determining the adsorption energies of H2O and NH3 in Ti chabazite: first dispersive contributions have been included through an ONIOM scheme, comparing the results from semiempirical Grimme scheme and fully ab initio MP2. Being the key contribution of dispersion proved, a fully periodic, Grimme dispersions inclusive approach has been applied, coming to results close to the experimental values. © 2016 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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
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DbLabel: Engineering Source
An: 118669396
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PubTypeId: academicJournal
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  Label: Title
  Group: Ti
  Data: The role of dispersive forces determining the energetics of adsorption in Ti zeolites.
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  Data: <searchLink fieldCode="AR" term="%22Signorile%2C+Matteo%22">Signorile, Matteo</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Damin%2C+Alessandro%22">Damin, Alessandro</searchLink><relatesTo>1</relatesTo><i> alessandro.damin@unito.it</i><br /><searchLink fieldCode="AR" term="%22Bonino%2C+Francesca%22">Bonino, Francesca</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Crocellà%2C+Valentina%22">Crocellà, Valentina</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lamberti%2C+Carlo%22">Lamberti, Carlo</searchLink><relatesTo>1,2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Bordiga%2C+Silvia%22">Bordiga, Silvia</searchLink><relatesTo>1,4</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 11/15/2016, Vol. 37 Issue 30, p2659-2666. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Dispersive+interactions%22">Dispersive interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Bioenergetics%22">Bioenergetics</searchLink><br /><searchLink fieldCode="DE" term="%22Zeolites%22">Zeolites</searchLink><br /><searchLink fieldCode="DE" term="%22Titanium+oxidation%22">Titanium oxidation</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysis%22">Catalysis</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Ti-zeolites are interesting materials because of their key role in partial oxidation reactions, as well as under a fundamental point of view being regarded as single site catalysts. Both experimental and computational approaches have been widely applied to the characterization of their active sites, reaching a level of knowledge unmatchable by most other important catalysts. However, several questions are still open, being a proper energetic simulation of the adsorption process of simple molecules, fitting with the experimental outcomes, still missing. The present work wants to underline the role of dispersive forces in correctly determining the adsorption energies of H2O and NH3 in Ti chabazite: first dispersive contributions have been included through an ONIOM scheme, comparing the results from semiempirical Grimme scheme and fully ab initio MP2. Being the key contribution of dispersion proved, a fully periodic, Grimme dispersions inclusive approach has been applied, coming to results close to the experimental values. © 2016 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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.)
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      – Type: doi
        Value: 10.1002/jcc.24509
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 2659
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      – SubjectFull: Dispersive interactions
        Type: general
      – SubjectFull: Bioenergetics
        Type: general
      – SubjectFull: Zeolites
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      – SubjectFull: Titanium oxidation
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      – SubjectFull: Catalysis
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      – TitleFull: The role of dispersive forces determining the energetics of adsorption in Ti zeolites.
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            NameFull: Signorile, Matteo
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            NameFull: Damin, Alessandro
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            NameFull: Crocellà, Valentina
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            NameFull: Lamberti, Carlo
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              Text: 11/15/2016
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              Y: 2016
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