Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/7E09111" target="_blank" >7E09111: MOFs As Catalysts and Adsorbents: Discovery and Engeneering of Materials for Industrial Applications</a><br>
Continuities
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
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
—
Volume of the periodical
115
Issue of the periodical within the volume
36
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
17925-17933
UT code for WoS article
000294701600040
EID of the result in the Scopus database
—