Logo of Humboldt-Universität zu BerlinLogo of Humboldt-Universität zu Berlin
edoc-Server
Open-Access-Publikationsserver der Humboldt-Universität
de|en
Header image: facade of Humboldt-Universität zu Berlin
View Item 
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.
All of edoc-ServerCommunity & CollectionTitleAuthorSubjectThis CollectionTitleAuthorSubject
PublishLoginRegisterHelp
StatisticsView Usage Statistics
All of edoc-ServerCommunity & CollectionTitleAuthorSubjectThis CollectionTitleAuthorSubject
PublishLoginRegisterHelp
StatisticsView Usage Statistics
View Item 
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
  • edoc-Server Home
  • Artikel und Monographien
  • Zweitveröffentlichungen
  • View Item
2015-10-06Zeitschriftenartikel DOI: 10.18452/18567
Acidity of two-dimensional zeolites
Rybicki, Marcin
Sauer, Joachim
Mathematisch-Naturwissenschaftliche Fakultät
Hybrid quantum mechanics:molecular mechanics (QM/MM) calculations of absolute deprotonation energies are performed with periodic boundary conditions for Brønsted sites of aluminosilicate bilayers with various Al/Si ratios (two-dimensional zeolite). The supercell method is applied and density functional theory is used. Much lower values are obtained (1042, 1069 and 1091 kJ mol−1 for Al/Si = 1/63, 1/7 and 1/3, respectively) than those for bulk zeolites (1233 kJ mol−1 for H-chabazite with Al/Si = 1/11). We ascribe the much lower deprotonation energy to the smaller effective dielectric constant (1.6–1.9) of an ultra-thin dielectric in a vacuum compared to that of the corresponding bulk systems (3.0 for H-chabazite), which leads to a better stabilization of the charge created upon deprotonation.
Files in this item
Thumbnail
c5cp05088j.pdf — Adobe PDF — 2.768 Mb
MD5: a11c25ecf3955eb806bd0803a48f6b8a
Notes
Available open access thanks to the RSC Gold for Gold initiative. Shared according to the terms set out in the CC licence.
Cite
BibTeX
EndNote
RIS
(CC BY 3.0) Namensnennung 3.0 Unported(CC BY 3.0) Namensnennung 3.0 Unported
Details
DINI-Zertifikat 2019OpenAIRE validatedORCID Consortium
Imprint Policy Contact Data Privacy Statement
A service of University Library and Computer and Media Service
© Humboldt-Universität zu Berlin
 
DOI
10.18452/18567
Permanent URL
https://doi.org/10.18452/18567
HTML
<a href="https://doi.org/10.18452/18567">https://doi.org/10.18452/18567</a>