Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200

Xu, Genjian; Meng, Zhaoshun; Guo, Xing; Zhu, Hongwei; Deng, Kaiming; Xiao, Chuanyun; Liu, Yuzhen

doi:10.1016/j.commatsci.2019.05.039

Cited by 48 publications

(15 citation statements)

References 71 publications

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“…[24][25][26] For this reason, MOF-177 was chosen for its capability to accommodate C 60 . 8,9,27 Secondharmonic generation (SHG) can be increased by 40% by accommodating Li@C 60 into MOF-177. By additionally comparing the performance with C 60 accommodating MOF-177, we discuss the improvement of NLO emission by considering the NLO of the guest molecule itself and the interaction between Li@C 60 and MOF-177.…”

Section: Introductionmentioning

confidence: 99%

Host and guest joining forces: a holistic approach for metal–organic frameworks in nonlinear optics

et al. 2022

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Section: Introductionmentioning

confidence: 99%

Host and guest joining forces: a holistic approach for metal–organic frameworks in nonlinear optics

et al. 2022

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“…Many different solid adsorbents have been tested for capturing and purification of CO 2 among which the carbon nanomaterials, metal oxides, mesoporous silica, and zeolites are highlighted 9 . Recently the use of metal‐organic‐frameworks (MOFs) has gained attention, showing especially good results at low pressures and the capacity to introduce different functional groups and modify the structure in order to obtain large specific surfaces 10,11 . However, the significant decrease in the CO 2 adsorption capacity in the gas mixtures has hindered further developments of MOFs as a potential adsorbent 12 .…”

Section: Introductionmentioning

confidence: 99%

“…9 Recently the use of metal-organic-frameworks (MOFs) has gained attention, showing especially good results at low pressures and the capacity to introduce different Evaluation of high-performance adsorbents for separation of CO 2 from industrial effluent gases functional groups and modify the structure in order to obtain large specific surfaces. 10,11 However, the significant decrease in the CO 2 adsorption capacity in the gas mixtures has hindered further developments of MOFs as a potential adsorbent. 12 Activated carbons, which can be produced from a large quantity of biomass, have been another widely studied adsorbent material for CO 2 adsorption due to their wide availability and versatility when combined with other materials.…”

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confidence: 99%

Evaluation of high‐performance adsorbents for separation of CO₂ from industrial effluent gases

et al. 2022

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The aim of this work is the investigation of several CO 2 adsorbents such as three synthetic zeolites (4A, 5A, and 13X), a natural zeolite (clinoptilolite), an activated carbon (AC), and a metal organic framework (MOF-MIL-53) for the postcombustion CO 2 capture via temperature-pressure swing adsorption. The adsorbents were evaluated in terms of the CO 2 adsorption capacity and performance during successive adsorption-desorption cycles at different conditions (1-6 bar and 120-180°C) using different mixtures of gases simulating a combustion process stream (N 2 /CO 2 /O 2 /CO). The 13X zeolite showed excellent adsorption capacity of 4.3 mmolCO 2 /g zeolite and very stable performance during successive cycles.

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“…To solve these environmental issues, it is important to find appropriate techniques for capturing CO 2 and volatile organic compounds that can be beneficial in agriculture and industry [7]. The adsorption technology remains by far the best method to remove and capture VOCs and CO 2 , for its ease and flexibility [1,8].…”

Section: Introductionmentioning

confidence: 99%

Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study

Saidi

Yadav

et al. 2021

Molecules

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This paper reports on the comparison of three zirconium-based metal organic frameworks (MOFs) for the capture of carbon dioxide and ethanol vapour at ambient conditions. In terms of efficiency, two parameters were evaluated by experimental and modeling means, namely the nature of the ligands and the size of the cavities. We demonstrated that amongst three Zr-based MOFs, MIP-202 has the highest affinity for CO2 (−50 kJ·mol−1 at low coverage against around −20 kJ·mol−1 for MOF-801 and Muc Zr MOF), which could be related to the presence of amino functions borne by its aspartic acid ligands as well as the presence of extra-framework anions. On the other side, regardless of the ligand size, these three materials were able to adsorb similar amounts of carbon dioxide at 1 atm (between 2 and 2.5 µmol·m−2 at 298 K). These experimental findings were consistent with modeling studies, despite chemisorption effects, which could not be taken into consideration by classical Monte Carlo simulations. Ethanol adsorption confirmed these results, higher enthalpies being found at low coverage for the three materials because of stronger van der Waals interactions. Two distinct sorption processes were proposed in the case of MIP-202 to explain the shape of the enthalpic profiles.

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Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200

Cited by 48 publications

References 71 publications

Host and guest joining forces: a holistic approach for metal–organic frameworks in nonlinear optics

Host and guest joining forces: a holistic approach for metal–organic frameworks in nonlinear optics

Evaluation of high‐performance adsorbents for separation of CO₂ from industrial effluent gases

Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study

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Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200

Cited by 48 publications

References 71 publications

Host and guest joining forces: a holistic approach for metal–organic frameworks in nonlinear optics

Host and guest joining forces: a holistic approach for metal–organic frameworks in nonlinear optics

Evaluation of high‐performance adsorbents for separation of CO2 from industrial effluent gases

Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study

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Evaluation of high‐performance adsorbents for separation of CO₂ from industrial effluent gases