An unusual H2 sorption mechanism in PCN-14: insights from molecular simulation

2016 ◽  
Vol 18 (31) ◽  
pp. 21421-21430 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Brian Space
Keyword(s):  
Binding Site ◽  
Molecular Simulation ◽  
Metal Organic Framework ◽  
Molecular Simulations ◽  
Sorption Mechanism ◽  
Metal Organic ◽  
Organic Framework

Molecular simulations of H2 sorption in the metal–organic framework PCN-14 revealed an unusual sorption mechanism in the material with an intriguing primary binding site.

Insights into an intriguing gas sorption mechanism in a polar metal–organic framework with open-metal sites and narrow channels

2014 ◽  
Vol 50 (55) ◽  
pp. 7283-7286 ◽  
Author(s):  
Katherine A. Forrest ◽  
Tony Pham ◽  
Keith McLaughlin ◽  
Adam Hogan ◽  
Brian Space
Keyword(s):  
Metal Organic Framework ◽  
Molecular Simulations ◽  
Sorption Mechanism ◽  
Gas Sorption ◽  
Narrow Channels ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Organic Framework

The metal–organic framework (MOF) [Cu(Me-4py-trz-ia)] exhibits an intriguing sorption mechanism for H2 and CO2 as discerned through molecular simulations.

Molecular simulation of separation of CO2 from flue gases in CU-BTC metal-organic framework

AIChE Journal ◽  
2007 ◽  
Vol 53 (11) ◽  
pp. 2832-2840 ◽  
Author(s):  
Qingyuan Yang ◽  
Chunyu Xue ◽  
Chongli Zhong ◽  
Jian-Feng Chen
Keyword(s):  
Molecular Simulation ◽  
Metal Organic Framework ◽  
Flue Gases ◽  
Metal Organic ◽  
Separation Of Co2 ◽  
Organic Framework

Molecular simulation of adsorption of NO and CO2 mixtures by a Cu-BTC metal organic framework

2015 ◽  
Vol 15 (9) ◽  
pp. 1070-1074 ◽  
Author(s):  
Guanghao Meng ◽  
Xuedan Song ◽  
Min Ji ◽  
Juanyuan Hao ◽  
Yantao Shi ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework
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