Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F11%3A10099030" target="_blank" >RIV/00216208:11310/11:10099030 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp206002d" target="_blank" >http://dx.doi.org/10.1021/jp206002d</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp206002d" target="_blank" >10.1021/jp206002d</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments

Popis výsledku v původním jazyce

A combined experimental and theoretical investigation of CO(2) adsorption in the metal organic framework CuBTC is presented. Adsorption enthalpies were measured as a function of coverage up to 13 mmol g(-1) adsorbed amount (corresponding roughly to CO(2)/Cu = 5:2) by a Tian-Calvet-type microcalorimeter. Experimetal data are interpreted based on accurate calculations employing a combined DFT-ab initio computational scheme. CO(2) molecules adsorb preferentially on coordinatively unsaturated sites for coverages below CO(2)/Cu = 1:1; at higher coverages (up to CO(2)/Cu = 5:3), CO(2) adsorbs in cage window sites; and at higher coverages, the sites in cage centers and in large cages start to be occupied. Experimental adsorption enthalpies are almost constant(-29 kJ mol(-1)) up to the CO(2)/Cu = 5:3 coverage, suggesting a homogeneity of adsorption sites. However, calculations clearly show that adsorption sites in CuBTC are rather heterogeneous.

Název v anglickém jazyce

Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments

Popis výsledku anglicky

A combined experimental and theoretical investigation of CO(2) adsorption in the metal organic framework CuBTC is presented. Adsorption enthalpies were measured as a function of coverage up to 13 mmol g(-1) adsorbed amount (corresponding roughly to CO(2)/Cu = 5:2) by a Tian-Calvet-type microcalorimeter. Experimetal data are interpreted based on accurate calculations employing a combined DFT-ab initio computational scheme. CO(2) molecules adsorb preferentially on coordinatively unsaturated sites for coverages below CO(2)/Cu = 1:1; at higher coverages (up to CO(2)/Cu = 5:3), CO(2) adsorbs in cage window sites; and at higher coverages, the sites in cage centers and in large cages start to be occupied. Experimental adsorption enthalpies are almost constant(-29 kJ mol(-1)) up to the CO(2)/Cu = 5:3 coverage, suggesting a homogeneity of adsorption sites. However, calculations clearly show that adsorption sites in CuBTC are rather heterogeneous.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/7E09111" target="_blank" >7E09111: MOFs As Catalysts and Adsorbents: Discovery and Engeneering of Materials for Industrial Applications</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

115

Číslo periodika v rámci svazku

36

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

17925-17933

Kód UT WoS článku

000294701600040

EID výsledku v databázi Scopus

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