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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