Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Profil
Forschungsthemen25
42. Symposium für Theoretische Chemie (Veranstaltung: 03.09.-06.09.06, Erkner)
Quelle ↗Zeitraum: 01/2006 - 01/2007 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Ab initio-Simulation von Isothermen für die Adsorption binärer Mischungen in Metall-organischen Gerüstverbindungen
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 11/2013 - 10/2015 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
AvH-Forschungskostenzuschuss Galimberti
Quelle ↗Förderer: Alexander von Humboldt-Stiftung: Forschungskostenzuschuss Zeitraum: 02/2020 - 01/2022 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Brückenschläge zwischen idealen und realen Systemen in der heterogenen Katalyse (II)
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 11/2004 - 10/2006 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Cluster: Integrale Konzepte der Katalyse II (D1/E1, D2/E2)
Quelle ↗Förderer: DFG Exzellenzinitiative Cluster Zeitraum: 11/2012 - 10/2017 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Cluster: Integrale Konzepte der Katalyse (Teilbereich A 1.1)
Quelle ↗Förderer: DFG Exzellenzinitiative Cluster Zeitraum: 11/2007 - 10/2012 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Cluster: Integrale Konzepte der Katalyse (Teilbereich A 2)
Quelle ↗Förderer: DFG Exzellenzinitiative Cluster Zeitraum: 11/2007 - 07/2011 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
DFG: Ab-initio-Berechnung Freier Energien mit chemischer Genauigkeit für Molekül-Oberflächen-Wechselwirkungen
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 12/2015 - 12/2021 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
DFG-Sachbeihilfe: Gemischte Metalloxidcluster: Modellsysteme für katalytisch aktive Materialien
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 01/2020 - 12/2023 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Die Aufdeckung des photo-induzierten Assemblierungsmechanismus des lichtgetriebenen Wasseroxidationskomplexes in Photosystem II
Quelle ↗Förderer: DFG Exzellenzinitiative Cluster Zeitraum: 11/2017 - 12/2018 Projektleitung: Prof. Dr. Athina Zouni
Forschungskostenzuschuss AvH-Stipendium
Quelle ↗Förderer: Alexander von Humboldt-Stiftung Zeitraum: 02/2015 - 01/2017 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Functional Metal Organic Frameworks as Heterogeneous Catalysts
Quelle ↗Zeitraum: 09/2006 - 02/2010 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Gemischte Metalloxidcluster: Modellsysteme für katalytisch aktive Materialien
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 07/2023 - 09/2027 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer, Prof. Dr. Michael Römelt
Heterogen-katalysierte selektive Oxidation von Alkylaromaten zu Aldehyden mit Sauerstoff und H2O2 als Oxidationsmittel - SelOx
Quelle ↗Förderer: Bundesministerium für Forschung, Technologie und Raumfahrt Zeitraum: 07/2006 - 06/2009 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Poröse metallorganische Gerüstverbindungen
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 08/2008 - 08/2011 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Schwerpunktprogramm "Molekulare Modellierung und Simulation in der Verfahrenstechnik"; Thema: Übergangsstrukturen und Geschwindigkeitskonstanten für Elementarreaktionen in Zeolithen (I)
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 09/2003 - 12/2005 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Schwerpunktprogramm "Molekulare Modellierung und Simulation in der Verfahrenstechnik"; Thema: Übergangsstrukturen und Geschwindigkeitskonstanten für Elementarreaktionen in Zeolithen II
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 10/2005 - 09/2007 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Schwerpunktprogramm "Molekulare Modellierung und Simulation in der Verfahrenstechnik"; Thema: Übergangsstrukturen und Geschwindigkeitskonstanten für Elementarreaktionen in Zeolithen III
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 10/2007 - 09/2009 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
SFB 1109/1: Hydratisierung und Hydrolyse bei der Dealuminierung und Desezilierung von Zeolithgerüsten (TP D04)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 04/2014 - 12/2017 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
SFB 546 II-III: DFT Rechnungen mit periodischen Randbedingungen zur Struktur, Dynamik und Reaktivität von Vanadiumoxidaggregaten (Teilprojekt C 5)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2002 - 06/2011 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
SFB 546 II-III: Structure determination of VOx surfaces, thin films and interfaces based on scanned-energy mode photoelectron diffraction (Teilprojekt C 8)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2002 - 06/2011 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
SFB 546 II-III: Struktur, Schwingungsspektren und Reaktivität unterschiedlicher Vanadiumoxid-Aggregate mit Dichtefunktionalmethoden (Teilprojekt A 4)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2002 - 06/2011 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
SPP1570: Ab-initio Simulation von Isothermen für die Adsorption binärer Mischungen in Metall-organischen Gerüstverbindungen
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 11/2015 - 10/2017 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
TOK CATA - Rejmak
Quelle ↗Zeitraum: 10/2004 - 09/2008 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
VI. International Workshop on Oxide Surfaces (IWOX VI) (Veranstaltung: 18.02-23.02.09, Schladming/Österreich)
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 08/2008 - 03/2009 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
Mögliche Industrie-Partner10
Stand: 26.4.2026, 19:48:44 (Top-K=20, Min-Cosine=0.4)
- 3 Treffer62.0%
- Systematic Models for Biological Systems Engineering Training NetworkP62.0%
- Systematic Models for Biological Systems Engineering Training Network
Protatuans-Etaireia Ereynas Viotechologias Monoprosopi Etaireia Periorisments Eythinis
P3 Treffer62.0%- Systematic Models for Biological Systems Engineering Training NetworkP62.0%
- Systematic Models for Biological Systems Engineering Training Network
- 3 Treffer62.0%
- Systematic Models for Biological Systems Engineering Training NetworkP62.0%
- Systematic Models for Biological Systems Engineering Training Network
- 4 Treffer62.0%
- Systematic Models for Biological Systems Engineering Training NetworkP62.0%
- Systematic Models for Biological Systems Engineering Training Network
- 24 Treffer58.5%
- Zuwendung im Rahmen des Programms „exist – Existenzgründungen aus der Wissenschaft“ aus dem Bundeshaushalt, Einzelplan 09, Kapitel 02, Titel 68607, Haushaltsjahr 2026, sowie aus Mitteln des Europäischen Strukturfonds (hier Euro-päischer Sozialfonds Plus – ESF Plus) Förderperiode 2021-2027 – Kofinanzierung für das Vorhaben: „exist Women“T58.5%
- Zuwendung im Rahmen des Programms „exist – Existenzgründungen aus der Wissenschaft“ aus dem Bundeshaushalt, Einzelplan 09, Kapitel 02, Titel 68607, Haushaltsjahr 2026, sowie aus Mitteln des Europäischen Strukturfonds (hier Euro-päischer Sozialfonds Plus – ESF Plus) Förderperiode 2021-2027 – Kofinanzierung für das Vorhaben: „exist Women“
- 19 Treffer56.7%
- Engineering of New-Generation Protein Secretion SystemsP56.7%
- Engineering of New-Generation Protein Secretion Systems
- 19 Treffer56.7%
- Engineering of New-Generation Protein Secretion SystemsP56.7%
- Engineering of New-Generation Protein Secretion Systems
- 19 Treffer56.7%
- Engineering of New-Generation Protein Secretion SystemsP56.7%
- Engineering of New-Generation Protein Secretion Systems
- 196 Treffer56.4%
- EU: Bottom-Up Generation of atomicalLy Precise syntheTIc 2D MATerials for High Performance in Energy and Electronic Applications – A Multi-Site Innovative Training Action (ULTIMATE)P56.4%
- EU: Simulation in Multiscale Physical and Biological Systems (STIMULATE)T56.3%
- EU: Bottom-Up Generation of atomicalLy Precise syntheTIc 2D MATerials for High Performance in Energy and Electronic Applications – A Multi-Site Innovative Training Action (ULTIMATE)
- 168 Treffer56.4%
- EU: Bottom-Up Generation of atomicalLy Precise syntheTIc 2D MATerials for High Performance in Energy and Electronic Applications – A Multi-Site Innovative Training Action (ULTIMATE)P56.4%
- Integrated Self-Assembled SWITCHable Systems and Materials: Towards Responsive Organic Electronics – A Multi-Site Innovative Training Action (iSwitch)P50.4%
- EU: Bottom-Up Generation of atomicalLy Precise syntheTIc 2D MATerials for High Performance in Energy and Electronic Applications – A Multi-Site Innovative Training Action (ULTIMATE)
Publikationen25
Top 25 nach Zitationen — Quelle: OpenAlex (BAAI/bge-m3 embedded für Matching).
Surface Science Reports · 1247 Zitationen · DOI
Chemical Reviews · 733 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalystsJoachim SauerCite this: Chem. Rev. 1989, 89, 1, 199–255Publication Date (Print):January 1, 1989Publication History Published online1 May 2002Published inissue 1 January 1989https://pubs.acs.org/doi/10.1021/cr00091a006https://doi.org/10.1021/cr00091a006research-articleACS PublicationsRequest reuse permissionsArticle Views1698Altmetric-Citations671LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Chemical Reviews · 711 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVArticleTheoretical Study of van der Waals Complexes at Surface Sites in Comparison with the ExperimentJ. Sauer, P. Ugliengo, E. Garrone, and V. R. SaundersCite this: Chem. Rev. 1994, 94, 7, 2095–2160Publication Date (Print):November 1, 1994Publication History Published online1 May 2002Published inissue 1 November 1994https://pubs.acs.org/doi/10.1021/cr00031a014https://doi.org/10.1021/cr00031a014research-articleACS PublicationsRequest reuse permissionsArticle Views2245Altmetric-Citations642LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
2021Science · 641 Zitationen · DOI
Although the positions of water guests in porous crystals can be identified, determination of their filling sequence remains challenging. We deciphered the water-filling mechanism for the state-of-the-art water-harvesting metal-organic framework MOF-303 by performing an extensive series of single-crystal x-ray diffraction measurements and density functional theory calculations. The first water molecules strongly bind to the polar organic linkers; they are followed by additional water molecules forming isolated clusters, then chains of clusters, and finally a water network. This evolution of water structures led us to modify the pores by the multivariate approach, thereby precisely modulating the binding strength of the first water molecules and deliberately shaping the water uptake behavior. This resulted in higher water productivity, as well as tunability of regeneration temperature and enthalpy, without compromising capacity and stability.
Physical Review B · 625 Zitationen · DOI
We report periodic density functional theory (DFT) calculations for ${\mathrm{CeO}}_{2}$ and ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$ using the Perdew-Burke-Ernzerhof (PBE0) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functionals that include nonlocal Fock exchange. We study structural, electronic, and magnetic ground state properties. Hybrid functionals correctly predict ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$ to be an insulator as opposed to the ferromagnetic metal predicted by the local spin density (LDA) and generalized gradient (GGA) approximations. The equilibrium volumes of both structures are in very good agreement with experiments, improving upon the description of the LDA and GGA. The calculated ${\mathrm{CeO}}_{2}$ (O $2p$--Ce $5d$) and ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$ $(\mathrm{Ce}\phantom{\rule{0.3em}{0ex}}4f\text{\ensuremath{-}}5d4f)$ band gaps are larger by up to 45% (PBE0) and 15% (HSE) than found in experiments. Furthermore, we calculate atomization energies, heats of formation, and the reduction energy of $2{\mathrm{CeO}}_{2}\ensuremath{\rightarrow}{\mathrm{Ce}}_{2}{\mathrm{O}}_{3}+(1∕2){\mathrm{O}}_{2}$. The latter is underestimated by $\ensuremath{\sim}0.4--0.9\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ with respect to available experimental data at room temperature. We compare our results with the more traditional DFT+$U$ (LDA$+U$ and PBE$+U$) approach and discuss the role played by the Hubbard $U$ parameter.
Physical Review Letters · 563 Zitationen · DOI
One of the most topical issues surrounding oxygen vacancies on CeO2(111) is the relative stability of surface and subsurface defects. Using density-functional theory (DFT) with the HSE06 (Heyd-Scuseria-Ernzerhof) hybrid functional as well as the DFT+U approach (where U is a Hubbard-like term describing the on-site Coulomb interactions), we find subsurface vacancies with (2x2) periodicity to be energetically more favorable by 0.45 (HSE06), 0.47 [PBE+U (Perdew-Burke-Ernzerhof functional)], and 0.22 eV [LDA+U (local density approximation)]. The excess electrons localize not on Ce ions which are the nearest neighbor to the defect as priorly suggested, but instead on those that are next-nearest neighbors. The excess-electron distribution and the preference for subsurface vacancies are explained in terms of defect-induced lattice relaxation effects.
Chemical Physics Letters · 391 Zitationen · DOI
Journal of the American Chemical Society · 377 Zitationen · DOI
The influence of the zeolite framework type (FAU, CHA, MOR, MFI) and the crystallographic position on the acidity of zeolites is investigated. The most stable Brønsted acid sites of the high-silica frameworks are considered: O1−H (FAU), O1−H (CHA), Al4−O2(H)−Si (MOR), and Al7−O17(H)−Si4 (MFI, sinusoidal channel). The latter is compared with the less stable Al12-O24(H)-Si12 position (MFI, channel intersection). Both the heat of the deprotonation and the heat of ammonia adsorption are considered as measures of acid strength. A novel hybrid computational scheme is used that combines the quantum mechanical cluster description (QM) of the active site with interatomic potentials (Pot) for the periodic zeolite framework. Specifically, the Hartree−Fock method (QM) is combined with ab initio shell model potentials (Pot) for the zeolite framework and its interaction with ammonia and ammonium ions. Complete relaxation of the framework is possible within this scheme and long-range corrections to the reaction energies are obtained from the shell model potentials. The total QM-Pot reaction energies are remarkably stable with increasing cluster size. The calculated heats of deprotonation suggest the acidity sequence Y (1171 kJ/mol) > CHA (1190 kJ/mol) > MOR (1195 kJ/mol) > ZSM-5 (1200 kJ/mol), which is neither explained by local structure effects nor by crystal potential effects alone. The calculated heats of NH3 adsorption suggest the sequence MOR > CHA ≈ Y > ZSM-5. The different order is caused by specific interactions of NH4+ with the negatively charged catalyst surface. The predicted heats of NH3 adsorption are −119, −114, −113, and −109 kJ/mol, respectively. Comparison is made with microcalorimetry and TPD data.
The Journal of Physical Chemistry · 333 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silicaJoerg R. Hill and Joachim SauerCite this: J. Phys. Chem. 1994, 98, 4, 1238–1244Publication Date (Print):January 1, 1994Publication History Published online1 May 2002Published inissue 1 January 1994https://pubs.acs.org/doi/10.1021/j100055a032https://doi.org/10.1021/j100055a032research-articleACS PublicationsRequest reuse permissionsArticle Views1590Altmetric-Citations280LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
Journal of Computational Chemistry · 331 Zitationen · DOI
Ewald summation is used to apply semiempirical long-range dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in density functional theory. Using the parameters determined before for molecules and the Perdew-Burke-Ernzerhof functional, structure parameters and binding energies for solid methane, graphite, and vanadium pentoxide are determined in close agreement with observed values. For methane, a lattice constant a of 580 pm and a sublimation energy of 11 kJ mol(-1) are calculated. For the layered solids graphite and vanadia, the interlayer distances are 320 pm and 450 pm, respectively, whereas the graphite interlayer energy is -5.5 kJ mol(-1) per carbon atom and layer. Only when adding the semiempirical dispersion corrections, realistic values are obtained for the energies of adsorption of C(4) alkenes in microporous silica (-66 to -73 kJ mol(-1)) and the adsorption and chemisorption (alkoxide formation) of isobutene on acidic sites in the micropores of zeolite ferrierite (-78 to -94 kJ mol(-1)). As expected, errors due to missing self-interaction correction as in the energy for the proton transfer from the acidic site to the alkene forming a carbenium ion are not affected by the dispersion term. The adsorption and reaction energies are compared with the results from Møller-Plesset second-order perturbation theory with basis set extrapolation.
Nature · 318 Zitationen · DOI
Journal of the American Chemical Society · 313 Zitationen · DOI
The methylation of ethene, propene, and t-2-butene by methanol over the acidic microporous H-ZSM-5 catalyst has been investigated by a range of computational methods. Density functional theory (DFT) with periodic boundary conditions (PBE functional) fails to describe the experimentally determined decrease of apparent energy barriers with the alkene size due to inadequate description of dispersion forces. Adding a damped dispersion term expressed as a parametrized sum over atom pair C6 contributions leads to uniformly underestimated barriers due to self-interaction errors. A hybrid MP2:DFT scheme is presented that combines MP2 energy calculations on a series of cluster models of increasing size with periodic DFT calculations, which allows extrapolation to the periodic MP2 limit. Additionally, errors caused by the use of finite basis sets, contributions of higher order correlation effects, zero-point vibrational energy, and thermal contributions to the enthalpy were evaluated and added to the “periodic” MP2 estimate. This multistep approach leads to enthalpy barriers at 623 K of 104, 77, and 48 kJ/mol for ethene, propene, and t-2-butene, respectively, which deviate from the experimentally measured values by 0, +13, and +8 kJ/mol. Hence, enthalpy barriers can be calculated with near chemical accuracy, which constitutes significant progress in the quantum chemical modeling of reactions in heterogeneous catalysis in general and microporous zeolites in particular.
The Journal of Physical Chemistry · 309 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXT23Na NMR Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical ShiftsHubert Koller, Guenter Engelhardt, Arno P. M. Kentgens, and Joachim SauerCite this: J. Phys. Chem. 1994, 98, 6, 1544–1551Publication Date (Print):February 1, 1994Publication History Published online1 May 2002Published inissue 1 February 1994https://pubs.acs.org/doi/10.1021/j100057a004https://doi.org/10.1021/j100057a004research-articleACS PublicationsRequest reuse permissionsArticle Views2377Altmetric-Citations251LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
Angewandte Chemie International Edition · 284 Zitationen · DOI
Finding Al: The distribution of catalytically active sites over crystallographic positions in zeolites is not random but controlled by synthesis. For differently synthesized ZSM-5 samples, distinct 27Al resonances have been identified by NMR spectroscopy. Shift calculations by DFT show that the observed resonances belong to Al in different crystallographic sites (see picture). Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2007/z702628_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
Journal of the American Chemical Society · 271 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTInteraction of methanol with Broensted acid sites of zeolite catalysts: an ab initio studyFrank Haase and Joachim SauerCite this: J. Am. Chem. Soc. 1995, 117, 13, 3780–3789Publication Date (Print):April 1, 1995Publication History Published online1 May 2002Published inissue 1 April 1995https://pubs.acs.org/doi/10.1021/ja00118a014https://doi.org/10.1021/ja00118a014research-articleACS PublicationsRequest reuse permissionsArticle Views916Altmetric-Citations224LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Journal of the American Chemical Society · 254 Zitationen · DOI
Metal-organic frameworks (MOFs) are promising adsorbents for hydrogen storage. Density functional theory and second-order Møller-Plesset perturbation theory (MP2) are used to calculate the interaction energies between H(2) and individual structural elements of the MOF-5 framework. The strongest interaction, DeltaH(77) = -7.1 kJ/mol, is found for the alpha-site of the OZn(4)(O(2)Ph)(6) nodes. We show that dispersion interactions and zero-point vibrational energies must be taken into account. Comparison of calculations done under periodic boundary conditions for the complete structure with those done for finite models cut from the MOF-5 framework shows that the interactions with H(2) originate mainly from the local environment around the adsorption site. When used within a Multi-Langmuir model, the MP2 results reproduce measured adsorption isotherms (the predicted amount is 6 wt % at 77 K and 40 bar) if we assume that the H(2) molecules preserve their rotational degrees of freedom in the adsorbed state. This allows to discriminate between different isotherms measured for different MOF-5 samples and to reliably predict isotherms for new MOF structures.
Physical Chemistry Chemical Physics · 253 Zitationen · DOI
We propose use of a hybrid method to study problems that involve both bond rearrangements and van-der-Waals interactions. The method combines second-order Møller-Plesset perturbation theory (MP2) calculations for the reaction site with density functional theory (DFT) calculations for a large system under periodic boundary conditions. Hybrid MP2:DFT structure optimisation for a cluster embedded in the periodic model is the first of three steps in a multi-level approach. The second step is extrapolation of the MP2 energy to the complete basis set limit. The third step is extrapolating the high-level (MP2) correction to the limiting case of the full periodic structure. This is done by calculating the MP2 correction for a series of cluster models of increasing size, fitting an analytic expression to these energy corrections, and applying the fitted expression to the full periodic structure. We assume that, up to a constant, the high-level correction is described by a damped dispersion expression. Combining the results of all three steps yields an estimate of the MP2 reaction energy for the full periodic system at the complete basis set level. The method is designed for a reaction between a small or medium sized substrate molecule and a very large chemical system. For adsorption of isobutene in zeolite H-ferrierite, the energies obtained for the formation of different structures, the pi-complex, the isobutoxide, the tert-butoxide, and the tert-butyl carbenium ion, are -78, -73, -48, and -21 kJ mol(-1), respectively. This corresponds to corrections of the pure DFT (PBE functional) results by -62, -70, -67, and -29 kJ mol(-1), respectively. Hence, the MP2 corrections are substantial and, perhaps more importantly, not the same for the different hydrocarbon species in the zeolite. Coupled-cluster (CCSD(T)) calculations change the MP2 energies by -4 kJ mol(-1) (tert-butyl cation) or less (below +/-1 kJ mol(-1) for the other species).
Angewandte Chemie International Edition · 247 Zitationen · DOI
Hand in hand: In a combination of experimental (mass spectrometry) and theoretical (density functional theory) studies [V4O10]+ is described as the first polynuclear transition-metal oxide capable of activating methane at room temperature (see picture). The [V4O10]+ cation can be considered a prototype of oxide clusters of early 3d transition metals.
The Journal of Physical Chemistry B · 234 Zitationen · DOI
The approach used describes the Brønsted site by the Hartree−Fock method and a T(O)DZP basis set, while the periodic zeolite framework and the interaction between the active site and the framework are described by a shell model potential parametrized on the same type of ab initio data for cluster models. It is capable of reproducing the effect of the crystallographic position and of different framework structures on the properties and reactivity of zeolitic Brønsted sites. For H-faujasite (Si/Al = 47) protonation of all four crystallographically different oxygen positons is considered. In agreement with experiment protonation on O(1) and O(3) is preferred. For the orthorhombic form of H-ZSM-5 (Si/Al = 95) protonation of the Al(7)−O(17)H−Si(4) site proves more stable than protonation at the Al(12)−O(24)−Si(12) site located at the channel intersection. In agreement with experiments, the OH vibrational frequency is predicted to decrease according to O(1)H-FAU > H-ZSM-5 > O(3)H-FAU, and the 1H NMR chemical shift to increase in the same sequence. The method also yields absolute and site specific acidity values. The deprotonation energya measure of acidityobtained by this combined scheme is decomposed into the quantum mechanical contribution for the cluster itself and the long-range contribution. The former reflects the structural constraints imposed on the active site by the framework and the latter the influence of the crystal potential. With increasing cluster size the long-range correction decreases slowly, while the total energy stays remarkably stable within a few kJ/mol. For H-ZSM-5 and H-faujasite heats of deprotonation (proton affinities) of 1205 and 1169 kJ/mol, respectively, are calculated. Hence, for the same large Si/Al ratio Brønsted sites in the faujasite lattice are predicted to be more acidic than in the ZSM-5 lattice. This difference is due to differences of both the local structures (including the structure relaxation) and the crystal potentials. No correlation is found between T−O−T bond angles or 1H NMR chemical shifts and heats of deprotonation.
Journal of Computational Chemistry · 231 Zitationen · DOI
The errors made when large chemical systems are replaced by small models are discussed: interrupted charge transfer, missing structure constraints, neglected long-range interactions. A combined quantum mechanics (QM)–interatomic potential function (Pot) approach is described. Characteristic features of the QM-Pot approach include: (1) periodic boundary conditions, (2) consistent definition of forces in the presence of link atoms that terminate the QM cluster, (3) interatomic potential functions parametrized on ab initio data and accounting for polarization effects, (4) use of reaction force fields (EVB potentials) in combination with QM methods for efficient localization of transition structures in large systems, (5) implementation as a loose coupling of existing QM and Pot engines. Comparison is made with some other hybrid QM/MM methods. Applications of the combined QM-Pot method for ab initio modeling of the structure and reactivity of zeolite catalysts are reviewed with both protons and transition metal cations as active species. Potential functions of the ion-pair shell-model type available for such studies are compiled. The reliability of the method is checked by comparison with periodic ab initio studies and by examining the convergence of the results with increasing size of the QM cluster. The problems tackled are: different types of Cu+ sites in the CuZSM-5 catalyst and their properties, acidity differences between active sites in different zeolite framework structures (energies of deprotonation, NH3 adsorption energies), and proton mobility in acidic zeolites. The combined QM-Pot approach made possible a full ab initio prediction of reaction rates for an elementary process on the surface of solid catalysts and of how these rates differ between different catalysts with the same active site. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1470–1493, 2000
Angewandte Chemie International Edition · 229 Zitationen · DOI
Clear as glass: The atomic structure of a metal-supported vitreous thin silica film was resolved using low-temperature scanning tunneling microscopy (STM). Based on the STM image, a model was constructed and the atomic arrangement of the thin silica glass determined (see picture). The total pair correlation function of the structural model shows good agreement with diffraction experiments performed on vitreous silica.
The Journal of Physical Chemistry · 228 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. AluminosilicatesJoerg-R. Hill and Joachim SauerCite this: J. Phys. Chem. 1995, 99, 23, 9536–9550Publication Date (Print):June 1, 1995Publication History Published online1 May 2002Published inissue 1 June 1995https://pubs.acs.org/doi/10.1021/j100023a036https://doi.org/10.1021/j100023a036research-articleACS PublicationsRequest reuse permissionsArticle Views1088Altmetric-Citations181LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
Physical Review Letters · 227 Zitationen · DOI
Thin SiO₂ films were grown on a Ru(0001) single crystal and studied by photoelectron spectroscopy, infrared spectroscopy and scanning probe microscopy. The experimental results in combination with density functional theory calculations provide compelling evidence for the formation of crystalline, double-layer sheet silica weakly bound to a metal substrate.
Physical Chemistry Chemical Physics · 225 Zitationen · DOI
The Al siting in the ZSM-5 zeolite was investigated by (27)Al 3Q MAS NMR spectroscopy and QM/MM calculations. It was found that the occupation of the framework T-sites by Al and the concentration of Al in these T-sites are neither random nor controlled by a simple rule. They both depend on the conditions of the zeolite synthesis. At least 12 out of the 24 distinguishable framework T-sites of ZSM-5 are occupied by Al in the set of the investigated zeolite samples. A partial identification of the Al sites is possible. The calculated (27)Al NMR shielding values were converted to (27)Al isotropic chemical shifts using the experimental isotropic chemical shift of 60.0 ppm referenced to the aqueous solution of Al(NO(3))(3) and the corresponding calculated NMR shielding of 490.0 ppm of a silicon rich (Si/Al 38) chabazite structure zeolite as a secondary internal standard. The observed (27)Al isotropic chemical shifts of 50.0 and 54.7 ppm correspond to Al atoms in the T20 and T6 sites, respectively. The pair of measured isotropic chemical shifts of 52.9 and 53.7 ppm can be assigned to the T4, T8 pair. At the low-shielding end, two assignments are plausible. The smallest deviations between the calculated and observed isotropic chemical shifts are reached for the assignment as follows: T24 (64.8 ppm) is not occupied in the samples and that the observed isotropic chemical shifts 63.6, 62.8, and 60.0 ppm belong to T1, T17, and T7, respectively. It follows then that T-sites T12 (60.8 ppm), T3 (61.7 ppm), and T18 (62.0 ppm) are most likely not occupied by Al in our ZSM-5 samples. If we assume that the calculated isotropic chemical shifts are systematically larger than the observed ones then we can assign the largest observed isotropic chemical shifts of 63.6 and 62.8 ppm to the least shielded T24 and T1 sites, respectively, and 60.0 ppm to T12. Then the sites T3 (61.7 ppm), T18 (62.0 ppm), and T17 (62.5 ppm) would be unoccupied by Al in our ZSM-5 samples. It was further shown that there is no simple linear relationship between the observed (27)Al isotropic chemical shifts and the average Al-O-Si angles.
Journal of Catalysis · 221 Zitationen · DOI
Kooperationen6
Bestätigte Forscher↔Partner-Paare aus HU-FIS — Gold-Standard-Positive für das Matching.
Die Aufdeckung des photo-induzierten Assemblierungsmechanismus des lichtgetriebenen Wasseroxidationskomplexes in Photosystem II
university
Die Aufdeckung des photo-induzierten Assemblierungsmechanismus des lichtgetriebenen Wasseroxidationskomplexes in Photosystem II
other
Die Aufdeckung des photo-induzierten Assemblierungsmechanismus des lichtgetriebenen Wasseroxidationskomplexes in Photosystem II
other
Die Aufdeckung des photo-induzierten Assemblierungsmechanismus des lichtgetriebenen Wasseroxidationskomplexes in Photosystem II
university
DFG-Sachbeihilfe: Gemischte Metalloxidcluster: Modellsysteme für katalytisch aktive Materialien
university
Die Aufdeckung des photo-induzierten Assemblierungsmechanismus des lichtgetriebenen Wasseroxidationskomplexes in Photosystem II
university
Stammdaten
Identität, Organisation und Kontakt aus HU-FIS.
- Name
- Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer
- Titel
- Prof. Dr. rer. nat. Dr. h.c.
- Fakultät
- Mathematisch-Naturwissenschaftliche Fakultät
- Institut
- Institut für Chemie
- Telefon
- +49 30 2093-7135
- HU-FIS-Profil
- Quelle ↗
- Zuletzt gescrapt
- 26.4.2026, 01:11:35