2018
DOI: 10.1021/acs.jpcc.8b00909
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Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal–Organic Framework Materials with Open Cu Sites

Abstract: Metal–organic frameworks (MOFs) with open metal sites (OMS) are known to have selectivity in olefin/paraffin separations because of π–π interactions between olefin double bonds and OMS. One challenge associated with these separations is that other species that potentially bind to OMS may also be present in feed streams, causing competition for these sites. We used density functional theory (DFT) to assess the binding energy of ethylene, water, and carbon monoxide on a set of more than 60 MOFs with open Cu site… Show more

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Cited by 37 publications
(57 citation statements)
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“…15 In addition, these OMS-containing MOFs are highly hydrophilic and susceptible to moisture. 16,17 It has been demonstrated that paraffin-selective MOFs are economically more appealing as they can be used in a single breakthrough operation with up to 40% energy saving. 18 However, only a few MOFs were experimentally reported to be selective adsorption of paraffin over olefin.…”
Section: Introductionmentioning
confidence: 99%
“…15 In addition, these OMS-containing MOFs are highly hydrophilic and susceptible to moisture. 16,17 It has been demonstrated that paraffin-selective MOFs are economically more appealing as they can be used in a single breakthrough operation with up to 40% energy saving. 18 However, only a few MOFs were experimentally reported to be selective adsorption of paraffin over olefin.…”
Section: Introductionmentioning
confidence: 99%
“…Several DFT approaches have been used to model the interaction of different adsorbate molecules with accessible copper sites in the CuBTC paddlewheel [51,53,[55][56][57][58][59]. Typically, periodic models with the Vienna ab-initio Simulation Package (VASP) are used, with planewave basis sets and projected augmented-wave (PAW) pseudo-potentials and a dispersion correction-containing functional, like PBE-D3 [57,59] or vdW-DF2 [53,56]. In general, good agreement of the calculated interaction enthalpies with available experimental heats of adsorption has been observed, indicating that this is a successful approach to simulate MOFs with open copper sites.…”
Section: Introductionmentioning
confidence: 99%
“…acetylene) is scarce [33]. Moreover, the experimental isosteric heats of adsorption may differ by up to 10 kJmol -1 [51,53,[55][56][57][58][59].…”
Section: Introductionmentioning
confidence: 99%
“…It is clear that adsorbent materials are key in the development of heat transformation technologies. In this respect, the discovery of new materials applicable to an adsorption-desorption working fluid is still fundamental research of which the development of this technology is ongoing [ 24 , 25 , 26 , 27 ]. Porous coordination polymers (PCPs), also well-known as metal–organic frameworks (MOFs), have demonstrated excellent properties as adsorbents and are explored for their heat transformation applications.…”
Section: Metal–organic Framework As Adsorbent Materialsmentioning
confidence: 99%