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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/15:00443280

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA14-07101S" target="_blank" >GA14-07101S: Kombinované experimentální a teoretické studium katalytických vlastností krystalických porézních organokovových materiálů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

11

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

230-238

Kód UT WoS článku

000348085400026

EID výsledku v databázi Scopus

2-s2.0-84921328050