scholarly journals Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

2015 ◽  
Vol 119 (28) ◽  
pp. 16058-16071 ◽  
Author(s):  
Emmanuel Haldoupis ◽  
Joshua Borycz ◽  
Huiliang Shi ◽  
Konstantinos D. Vogiatzis ◽  
Peng Bai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Co2 Adsorption ◽  
Force Fields ◽  
Metal Organic Frameworks ◽  
Metal Organic

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

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...

Selective CO2 Adsorption by Nitro Functionalized Metal Organic Frameworks

2016 ◽  
Vol 16 (3) ◽  
pp. 1162-1167 ◽  
Author(s):  
Dilip Kumar Maity ◽  
Arijit Halder ◽  
Biswajit Bhattacharya ◽  
Anamika Das ◽  
Debajyoti Ghoshal
Keyword(s):  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

The difference in CO2 adsorption capacities of different functionalized pillar-layered metal-organic frameworks (MOFs)

2021 ◽  
Author(s):  
Xiang-Jing Gao ◽  
Hegen Zheng
Keyword(s):  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Co2 Concentration ◽  
Fossil Energy ◽  
Adsorption Capacities ◽  
Metal Organic ◽  
The Difference

The excessive use of fossil energy has caused the CO2 concentration in the atmosphere to increase year by year. MOFs are ideal CO2 adsorbents that can be used in CO2...

scholarly journals Phosphonates Meet Metal−Organic Frameworks: Towards CO2 Adsorption

2018 ◽  
Vol 58 (9-10) ◽  
pp. 1164-1170 ◽  
Author(s):  
Cleiser Thiago P. da Silva ◽  
Ashlee J. Howarth ◽  
Martino Rimoldi ◽  
Timur Islamoglu ◽  
Andrelson W. Rinaldi ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Control of catenation in CuTATB-n metal–organic frameworks by sonochemical synthesis and its effect on CO2 adsorption

2011 ◽  
Vol 21 (9) ◽  
pp. 3070 ◽  
Author(s):  
Jun Kim ◽  
Seung-Tae Yang ◽  
Sang Beom Choi ◽  
Jaeung Sim ◽  
Jaheon Kim ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Sonochemical Synthesis ◽  
Metal Organic

New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

2013 ◽  
Vol 117 (44) ◽  
pp. 22784-22796 ◽  
Author(s):  
Shyam Biswas ◽  
Danny E. P. Vanpoucke ◽  
Toon Verstraelen ◽  
Matthias Vandichel ◽  
Sarah Couck ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Metal Organic

BTC-based metal-organic frameworks: Correlation between relevant structural features and CO2 adsorption performances

Fuel ◽  
2018 ◽  
Vol 222 ◽  
pp. 319-326 ◽  
Author(s):  
Valentina Gargiulo ◽  
Michela Alfè ◽  
Federica Raganati ◽  
Luciana Lisi ◽  
Riccardo Chirone ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Structural Features ◽  
Metal Organic

Structures and electronic properties of metal organic frameworks: DFT and ab initio FMO calculations for model systems

2014 ◽  
Vol 612 ◽  
pp. 295-301 ◽  
Author(s):  
Takuya Sugimoto ◽  
Tatsuroh Mizushima ◽  
Akisumi Okamoto ◽  
Noriyuki Kurita
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Model Systems ◽  
Metal Organic
Sign in / Sign up

Export Citation Format

Share Document