CORE
🇺🇦
make metadata, not war
Services
Services overview
Explore all CORE services
Access to raw data
API
Dataset
FastSync
Content discovery
Recommender
Discovery
OAI identifiers
OAI Resolver
Managing content
Dashboard
Bespoke contracts
Consultancy services
Support us
Support us
Membership
Sponsorship
Community governance
Advisory Board
Board of supporters
Research network
About
About us
Our mission
Team
Blog
FAQs
Contact us
Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy
Authors
Walter S. Drisdell
Jeffrey B. Kortright
+6 more
Jeffrey R. Long
Thomas M. McDonald
Jeffrey B. Neaton
Roberta Poloni
David Prendergast
Berend Smit
Publication date
14 August 2014
Publisher
'American Chemical Society (ACS)'
Doi
Cite
Abstract
We explore the local electronic signatures of molecular adsorption at coordinatively unsaturated binding sites in the metal-organic framework Mg-MOF-74 using X-ray spectroscopy and first-principles calculations. In situ measurements at the Mg K-edge reveal distinct pre-edge absorption features associated with the unique, open coordination of the Mg sites which are suppressed upon adsorption of CO2 and N,N′-dimethylformamide. Density functional theory shows that these spectral changes arise from modifications of local symmetry around the Mg sites upon gas uptake and are strongly dependent on the metal-adsorbate binding strength. The expanded MOF Mg2(dobpdc) displays the same behavior upon adsorption of CO 2 and N,N′-dimethylethylenediamine. Similar sensitivity to local symmetry is expected for any open metal site, making X-ray spectroscopy an ideal tool for examining adsorption in such MOFs. Qualitative agreement between ambient-temperature experimental and 0 K theoretical spectra is good, with minor discrepancies thought to result from framework vibrational motion. © 2013 American Chemical Society
Similar works
Full text
Open in the Core reader
Download PDF
Available Versions
Infoscience - École polytechnique fédérale de Lausanne
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:infoscience.tind.io:200723
Last time updated on 09/02/2018