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Elucidating the interaction of CO2 in the giant metal–organic framework MIL-100 through large-scale periodic ab initio modeling

Abstract:

In this work, we have tackled the challenging task of the ab initio modeling of a gigantic metal–organic framework (MOF). The structural features of MIL-100(MIII) with different metals (i.e., MIII = Al, Sc, Cr, Fe) and the interaction of CO2 with the unsaturated coordination metal sites were investigated by means of large-scale quantum mechanical calculations with hybrid Hartree–Fock/density functional theory methods augmented with an atom–atom pairwise dispersion correction in a fully period...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jpcc.9b06533

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Engineering Science
Sub department:
Oxford e-Research Centre
Role:
Author
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Name:
Engineering and Physical Sciences Research Council
Grant:
EP/N019067/1
Publisher:
American Chemical Society
Journal:
Journal of Physical Chemistry C More from this journal
Volume:
123
Issue:
47
Pages:
28677-28687
Publication date:
2019-11-02
Acceptance date:
2019-11-02
DOI:
EISSN:
1932-7455
ISSN:
1932-7447
Language:
English
Pubs id:
1077693
Local pid:
pubs:1077693
Deposit date:
2020-04-07

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