Kinetic energy of structural protons in silica xerogels
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| Title: | Kinetic energy of structural protons in silica xerogels |
|---|---|
| Authors: | Moreh, R.1 moreh@bgu.ac.il, Nemirovsky, D.2, Zabicky, J.3 |
| Source: | Surface Science. Jul2012, Vol. 606 Issue 13/14, p1088-1092. 5p. |
| Subjects: | Chemical kinetics, Xerogels, Protons, Silica, Chemical structure, Force & energy, Silanols |
| Abstract: | Abstract: The kinetic energies of the protons in the silanol groups (Si–OH units) of silica xerogels were deduced by ab initio calculations using the basis set mp2/6-311G**. The silanol groups were simulated using the Si(OH)4 unit. The calculated result of the H-kinetic energy was found to be 150meV, which is ~50% smaller than a recently reported experimental value for porous silica xerogels. For comparison, the same calculations of the proton kinetic energies of other H-containing molecules such as H2O and CH4 (being also ~150meV) were found to be in excellent agreement with measurements. Possible reasons for the huge deviations in the case of the silanols are discussed. [Copyright &y& Elsevier] |
| Copyright of Surface Science 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: 74989197 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Kinetic energy of structural protons in silica xerogels – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Moreh%2C+R%2E%22">Moreh, R.</searchLink><relatesTo>1</relatesTo><i> moreh@bgu.ac.il</i><br /><searchLink fieldCode="AR" term="%22Nemirovsky%2C+D%2E%22">Nemirovsky, D.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Zabicky%2C+J%2E%22">Zabicky, J.</searchLink><relatesTo>3</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Surface+Science%22">Surface Science</searchLink>. Jul2012, Vol. 606 Issue 13/14, p1088-1092. 5p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Chemical+kinetics%22">Chemical kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Xerogels%22">Xerogels</searchLink><br /><searchLink fieldCode="DE" term="%22Protons%22">Protons</searchLink><br /><searchLink fieldCode="DE" term="%22Silica%22">Silica</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+structure%22">Chemical structure</searchLink><br /><searchLink fieldCode="DE" term="%22Force+%26+energy%22">Force & energy</searchLink><br /><searchLink fieldCode="DE" term="%22Silanols%22">Silanols</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: The kinetic energies of the protons in the silanol groups (Si–OH units) of silica xerogels were deduced by ab initio calculations using the basis set mp2/6-311G**. The silanol groups were simulated using the Si(OH)4 unit. The calculated result of the H-kinetic energy was found to be 150meV, which is ~50% smaller than a recently reported experimental value for porous silica xerogels. For comparison, the same calculations of the proton kinetic energies of other H-containing molecules such as H2O and CH4 (being also ~150meV) were found to be in excellent agreement with measurements. Possible reasons for the huge deviations in the case of the silanols are discussed. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Surface Science 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.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.susc.2012.03.002 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 5 StartPage: 1088 Subjects: – SubjectFull: Chemical kinetics Type: general – SubjectFull: Xerogels Type: general – SubjectFull: Protons Type: general – SubjectFull: Silica Type: general – SubjectFull: Chemical structure Type: general – SubjectFull: Force & energy Type: general – SubjectFull: Silanols Type: general Titles: – TitleFull: Kinetic energy of structural protons in silica xerogels Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Moreh, R. – PersonEntity: Name: NameFull: Nemirovsky, D. – PersonEntity: Name: NameFull: Zabicky, J. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 07 Text: Jul2012 Type: published Y: 2012 Identifiers: – Type: issn-print Value: 00396028 Numbering: – Type: volume Value: 606 – Type: issue Value: 13/14 Titles: – TitleFull: Surface Science Type: main |
| ResultId | 1 |
