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.

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.

Molecular Modeling Studies on a series of Metal-Organic Frameworks

2004 ◽  
Vol 837 ◽  
Author(s):  
Tae-Bum Lee ◽  
Daejin Kim ◽  
Seung-Hoon Choi ◽  
Eungsung Lee ◽  
Youjin Oh ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Metal Organic Frameworks ◽  
Adsorbed Hydrogen ◽  
Grand Canonical Monte Carlo ◽  
Hydrogen Storage Capacity ◽  
Metal Organic ◽  
Grand Canonical

ABSTRACTIn order to explore rational designs and synthetic strategies toward efficient hydrogen storage materials, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of the Metal-Organic Frameworks containing various organic linkers. The calculations for specific surface areas and the shape of frontier orbitals for various frameworks indicate that the hydrogen storage capacity is largely dependent on the effective surface area of the material, rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculations and the theoretical amount of adsorbed hydrogen from the grand canonical Monte Carlo calculations, it was also found that the electron localization around the organic linker plays an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study is supported by the hydrogen adsorption experiments with IRMOF-1 and -3, revealing the more enhanced hydrogen storage capacity of IRMOF-3 compared with that of IRMOF-1 at 77 K and H2 1 atm.

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