Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10292840" target="_blank" >RIV/00216208:11310/15:10292840 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/15:00443280

Result on the web

<a href="http://dx.doi.org/10.1021/ct500711z" target="_blank" >http://dx.doi.org/10.1021/ct500711z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct500711z" target="_blank" >10.1021/ct500711z</a>

Result language

angličtina

Original language name

Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs

Original language description

The performance of different exchange-correlation functionals was evaluated for the description of the interaction of small molecules with (i) cluster models containing Cu2+ and Fe3+ coordinatively unsaturated metal sites and (ii) HKUST-1 metal organic framework (MOF). Adsorbates forming dispersion-bound complexes (CH4), complexes with important dispersion and electrostatic contributions (H-2, N-2, CO2), and complexes stabilized also by a partial dative bond (CO, H2O, and NH3) were considered. The interaction with coordinatively unsaturated sites was evaluated with respect to the coupled-cluster calculations for Cu2+ and Fe3+ centers represented by cluster models. The adsorption on dispersion-stabilized sites was examined for the cage-window and the cage-center sites in HKUST-1 with respect to the experimental and DFT/CC results. None of the functionals considered can accurately describe the interaction of all seven adsorbates with Cu2+ and Fe3+ sites and with dispersion-dominated adso

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA14-07101S" target="_blank" >GA14-07101S: Combined Experimental and Theoretical Investigation of Catalytic Properties of Metal Organic Frameworks</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Volume of the periodical

11

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

230-238

UT code for WoS article

000348085400026

EID of the result in the Scopus database

2-s2.0-84921328050