Document Detail

Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg.
MedLine Citation:
PMID:  23032253     Owner:  NLM     Status:  In-Data-Review    
The adsorption energies of small molecules in nanoporous materials are often determined by isotherm measurements. The nature of the interaction and the response of the host material, however, can best be studied by spectroscopic methods. We show here that infrared absorption and Raman spectroscopy measurements together with density functional theory calculations, utilizing the novel van der Waals density functional vdW-DF, constitute a powerful approach to studying the weak van der Waals interactions associated with the incorporation of small molecules in these materials. In particular, we show how vdW-DF assists the interpretation of the vibrational spectroscopy data to uncover the binding sites and energies of these molecules, including the subtle dependence on loading of the IR asymmetric stretch mode of CO(2) when adsorbed in MOF-74-Mg. To gain a better understanding of the adsorption mechanism of CO(2) in MOF-74-Mg, the results are compared with CO within MOF-74-Mg.
Nour Nijem; Pieremanuele Canepa; Lingzhu Kong; Haohan Wu; Jing Li; Timo Thonhauser; Yves J Chabal
Related Documents :
23590643 - A density functional theory investigation into the binding of the antioxidants ergothio...
24061473 - Coordination environment evolution of eu(3+) during the dehydration and re-crystallizat...
17112253 - Where are the protons in alpha-[h(x)w(12)o(40)](8-x)- (x = 2-4)?
Publication Detail:
Type:  Journal Article     Date:  2012-10-03
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  424203     Citation Subset:  IM    
Department of Materials Science and Engineering, University of Texas at Dallas, TX 75080, USA.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  An aqueous non-heme Fe(iv)oxo complex with a basic group in the second coordination sphere.
Next Document:  Genetic variation in metabolic phenotypes: study designs and applications.