2013
DOI: 10.1021/jp401600v
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Adsorption of Propane and Propylene on CuBTC Metal–Organic Framework: Combined Theoretical and Experimental Investigation

Abstract: A combined experimental and theoretical investigation of propane and propylene adsorption in the metal− organic framework CuBTC is presented. The dependence of adsorption enthalpies on the adsorbed amount was determined by microcalorimetry up to 8 mmol g −1 coverage (roughly C 3 H n /Cu 2+ ratio of 1.5). Trends observed experimentally were interpreted on the basis of accurate calculations carried out at the hybrid DFT−ab initio level. Three types of adsorption sites were identified; however, qualitatively diff… Show more

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Cited by 52 publications
(57 citation statements)
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References 50 publications
(101 reference statements)
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“…It is also important to keep in mind that isosteric heat of adsorption determinations can be tricky, with large ranges in experimentally determined values not being uncommon. For example, in the case of propane in CuBTC, a variation of up to 20 kJ/mol has been reported in different studies [29][30][31]91].…”
Section: Comparative Analysis Of Calculated Adsorption Energiesmentioning
confidence: 99%
See 1 more Smart Citation
“…It is also important to keep in mind that isosteric heat of adsorption determinations can be tricky, with large ranges in experimentally determined values not being uncommon. For example, in the case of propane in CuBTC, a variation of up to 20 kJ/mol has been reported in different studies [29][30][31]91].…”
Section: Comparative Analysis Of Calculated Adsorption Energiesmentioning
confidence: 99%
“…Co-MOF-74 also exhibits a very high acetylene uptake capacity [27]. Cu-BTC (also known as MOF-199 or HKUST-1) exhibits preferential adsorption of propylene over propane, with a C3H6/C3H8 selectivity of about 3 [28][29][30][31], at low pressures. The same system selectively adsorbs isobutene over isobutene [32], and shows an exceptionally high acetylene uptake at room temperature, rendering it interesting for acetylene storage and, possibly, selective C2H2 adsorption [33][34][35].…”
Section: Introductionmentioning
confidence: 99%
“…Probably, the LOT applied to the other M 2 dobdc materials with success, does not suit the Cu case. In this context the work of Nachtigall [72] on the role of the functional in the prediction of adsorption energies of propane and propylene on the MOF Cu 3 BTC 2 is of particular interest.…”
Section: The Phenolate-metal Active Sitementioning
confidence: 99%
“…Remarkably, as shown in the Table , the toluene was much more strongly adsorbed by the MOP‐SO 3 Na n H m . This might be attributed to a favorable binding interaction between the MOP and the toluene molecules through such as π–π stacking, π–Cu 2+ ion chelation, and polar groups with π‐electron clouds in the benzene ring of the toluene molecule. In addition, a selectivity trend of MOP‐SO 3 Na n H m > MOP‐OH > MOP‐ t Bu for toluene is recorded, which is consistent with the polarity of different functional groups in these MOPs.…”
Section: Resultsmentioning
confidence: 99%