scholarly journals Study on Adsorption and Separation of Gas in Metal-organic Framework Materials Based on Density Functional Theory

2021 ◽  
Vol 257 ◽  
pp. 01012
Author(s):  
Du Zhehua ◽  
Lin Xin

This article reviews the recent progress on predicting the adsorption properties of metal-organic framework by using classical density functional theory and focused on the application of the classical density functional theory to the high-throughput screening, which is accelerated by fast Fourier Transform. Comparing to the conventional molecular simulations, the advantage of the accelerated classical density functional theory is the calculation speed, especially for simple small molecule systems, which makes the high-throughput screening on MOF materials feasible. However, it appears that there is a lack of efficient method to deal with the complicated molecules. How to construct a reasonable free energy functional of complicated fluid is the main challenge to state of art classical density functional theory. In a word, the improvement of CDFT theory and the combination of CDFT and molecular simulation are the two main ways for CDFT to predict gas adsorption in MOF.

2020 ◽  
Vol 22 (24) ◽  
pp. 13622-13628 ◽  
Author(s):  
Veerachart Paluka ◽  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide (N2O) on Fe-supported MOF NU-1000 investigated by means of density functional calculations.


2020 ◽  
Vol 17 (7) ◽  
pp. 2890-2896
Author(s):  
Yanhong Dong ◽  
Ning-Ning Wei ◽  
Liguo Gao ◽  
Juanyuan Hao ◽  
Dan Vasilescu ◽  
...  

The sensing mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] -3H2O for formaldehyde detection was explored by using density functional theory and time-dependent density functional theory methods. Our investigation found that luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] • 3H2O is able to interact with formaldehyde through hydrogen bonding to the framework. The luminescent mechanism of the hydrogen-bonded complex is photo-induced electron transfer; while the luminescent mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O is ligand-to-ligand charge transfer. The intermolecu-lar hydrogen bond was found to be stronger in the excited state than that in the ground state by analyzing the geometry nuclear magnetic resonance, binding energy and infrared spectrum in different electronic states. Calculated fluorescence radiative rate coefficient and internal conversion rate coefficient qualitatively indicated a reduced radiative process and an enhanced internal conversion process of the hydrogen-bonded complex. The hydrogen-bonded complex exhibits luminescence weakening or even quenching due to the enhancement of the intermolecular hydrogen bond in the excited state compare with luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O. The variable luminescence demonstrated the potential of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O as luminescent sensor for formaldehyde detection.


2016 ◽  
Vol 29 (6) ◽  
pp. 2521-2528 ◽  
Author(s):  
Dalar Nazarian ◽  
Jeffrey S. Camp ◽  
Yongchul G. Chung ◽  
Randall Q. Snurr ◽  
David S. Sholl

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi

We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.


2015 ◽  
Vol 6 (9) ◽  
pp. 5177-5185 ◽  
Author(s):  
Bess Vlaisavljevich ◽  
Samuel O. Odoh ◽  
Sondre K. Schnell ◽  
Allison L. Dzubak ◽  
Kyuho Lee ◽  
...  

Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal–organic framework.


2018 ◽  
Vol 6 (18) ◽  
pp. 8507-8513 ◽  
Author(s):  
Katrine L. Svane ◽  
Jessica K. Bristow ◽  
Julian D. Gale ◽  
Aron Walsh

The energetics and electronic structure of defects in the metal–organic framework UiO-66 is investigated using density functional theory.


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