scholarly journals Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (21) ◽  
pp. 12460-12469
Author(s):  
Diem Thi-Xuan Dang ◽  
Hieu Trung Hoang ◽  
Tan Le Hoang Doan ◽  
Nam Thoai ◽  
Yoshiyuki Kawazoe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
Adsorption Properties ◽  
Grand Canonical Monte Carlo ◽  
Functional Theory ◽  
Gcmc Simulation ◽  
Metal Organic ◽  
Grand Canonical

Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO2 adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation

2018 ◽  
Vol 8 (18) ◽  
pp. 4609-4617 ◽  
Author(s):  
Jingyun Ye ◽  
Lin Li ◽  
J. Karl Johnson
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Flue Gas ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Functional Theory ◽  
Metal Organic ◽  
Grand Canonical

We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO2 capture from flue gas and catalytic conversion of CO2 to valuable chemicals.

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.

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

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
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