Hydration of Carbon Dioxide in Copper-Alkoxide Functionalized Metal–Organic Frameworks: A DFT Study

2015 ◽  
Vol 119 (7) ◽  
pp. 3564-3571 ◽  
Author(s):  
Chadchalerm Raksakoon ◽  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Carbon Dioxide ◽  
Metal Organic Frameworks ◽  
Dft Study ◽  
Metal Organic

N-Functionality Actuated Largely Improved CO2 Adsorption and Nanomolar Turn-on Detection of Organo-Toxins with Guest-Induced Fluorescence Modulation in Isostructural Diamondoid Frameworks

2021 ◽  
Author(s):  
Manpreet Singh ◽  
Athulya S. Palakkal ◽  
Renjith S. Pillai ◽  
Subhadip Neogi
Keyword(s):  
Carbon Dioxide ◽  
Functional Group ◽  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Turn On ◽  
Metal Organic ◽  
Fluorescence Modulation

Metal-organic frameworks (MOFs) have surfaced as incipient class of multifaceted materials for selective carbon dioxide (CO2) adsorption and luminescent detection of assorted classes of lethal organo-aromatics, where functional group assisted...

Synergistic effect of phosphomolybdic acid on rhodium-based metal-organic frameworks for the efficient selective photocatalytic reduction of CO2 to CO

2021 ◽  
Author(s):  
Yurong Shan ◽  
Dexiang Liu ◽  
Chunyan Xu ◽  
Peng Zhan ◽  
Hui Wang ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Synergistic Effect ◽  
Metal Organic Frameworks ◽  
Phosphomolybdic Acid ◽  
Photocatalytic Reduction ◽  
Structure And Morphology ◽  
Spherical Structure ◽  
Metal Organic ◽  
Reduction Of Co2

In this work, PMA@NH2-MIL-68(Rh) with a mangosteen spherical structure was successfully synthesized by a hydrothermal method for the photocatalytic reduction of carbon dioxide. The electronic structure and morphology of the...

Metal-organic frameworks for electrochemical reduction of carbon dioxide: The role of metal centers

2020 ◽  
Vol 40 ◽  
pp. 156-170 ◽  
Author(s):  
Ping Shao ◽  
Luocai Yi ◽  
Shumei Chen ◽  
Tianhua Zhou ◽  
Jian Zhang
Keyword(s):  
Carbon Dioxide ◽  
Electrochemical Reduction ◽  
Metal Organic Frameworks ◽  
Metal Centers ◽  
Metal Organic

Selective adsorption behaviour of carbon dioxide in OH-functionalized metal–organic framework materials

CrystEngComm ◽  
2017 ◽  
Vol 19 (36) ◽  
pp. 5346-5350 ◽  
Author(s):  
Jinjie Qian ◽  
Jinni Shen ◽  
Qipeng Li ◽  
Yue Hu ◽  
Shaoming Huang
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Bond ◽  
Selective Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Adsorption Behaviour ◽  
Weak Hydrogen Bond ◽  
Oh Groups ◽  
Framework Materials ◽  
Metal Organic

The theoretically optimal adsorption locations in hydroxyl (OH)-decorated metal–organic frameworks show that the captured CO2 molecules interact with the cis-μ2-OH groups in an end-on mode, which shows a moderate to weak hydrogen bond.

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

Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7620
Author(s):  
Meryem Saidi ◽  
Phuoc Hoang Ho ◽  
Pankaj Yadav ◽  
Fabrice Salles ◽  
Clarence Charnay ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Metal Organic Frameworks ◽  
Van Der Waals Interactions ◽  
Ambient Conditions ◽  
Ethanol Vapour ◽  
Metal Organic ◽  
Experimental Findings ◽  
Two Parameters ◽  
Low Coverage ◽  
Ethanol Adsorption

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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