scholarly journals Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC

2015 ◽  
Vol 143 (2) ◽  
pp. 024701 ◽  
Author(s):  
Eric Cockayne ◽  
Eric B. Nelson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide over the metal–organic framework NU-1000: a density functional theory study

2020 ◽  
Vol 22 (24) ◽  
pp. 13622-13628 ◽  
Author(s):  
Veerachart Paluka ◽  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic ◽  
Dehydrogenation Of Ethanol ◽  
Organic Framework

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

Theoretical Study on the Sensing Mechanism of Luminescent Metal-Organic Framework [Zn(3-tzba)(2,2′-bipy)(H2O)] · 3H2O for Formaldehyde Detection

2020 ◽  
Vol 17 (7) ◽  
pp. 2890-2896
Author(s):  
Yanhong Dong ◽  
Ning-Ning Wei ◽  
Liguo Gao ◽  
Juanyuan Hao ◽  
Dan Vasilescu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Internal Conversion ◽  
Rate Coefficient ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Metal Organic ◽  
Luminescent Mechanism ◽  
Organic Framework ◽  
Hydrogen Bonded

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.

scholarly journals Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory

2016 ◽  
Vol 29 (6) ◽  
pp. 2521-2528 ◽  
Author(s):  
Dalar Nazarian ◽  
Jeffrey S. Camp ◽  
Yongchul G. Chung ◽  
Randall Q. Snurr ◽  
David S. Sholl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74

ChemPhysChem ◽  
2016 ◽  
Vol 17 (6) ◽  
pp. 879-884 ◽  
Author(s):  
Pitphichaya Suksaengrat ◽  
Vittaya Amornkitbamrung ◽  
Pornjuk Srepusharawoot ◽  
Rajeev Ahuja
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Metal Organic Framework ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

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.

scholarly journals CO2 induced phase transitions in diamine-appended metal–organic frameworks

2015 ◽  
Vol 6 (9) ◽  
pp. 5177-5185 ◽  
Author(s):  
Bess Vlaisavljevich ◽  
Samuel O. Odoh ◽  
Sondre K. Schnell ◽  
Allison L. Dzubak ◽  
Kyuho Lee ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phase Transitions ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Lattice Models ◽  
Functional Theory ◽  
Amine Functionalized ◽  
Metal Organic ◽  
Organic Framework

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

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
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
High Throughput Screening ◽  
Density Functional ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Main Challenge ◽  
Metal Organic ◽  
Organic Framework

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.

scholarly journals Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure

2018 ◽  
Vol 6 (18) ◽  
pp. 8507-8513 ◽  
Author(s):  
Katrine L. Svane ◽  
Jessica K. Bristow ◽  
Julian D. Gale ◽  
Aron Walsh
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

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

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