Abstract
Grand Canonical Monte Carlo (GCMC) simulation combining with the ideal adsorbed Solution Theory (IAST) are employed to study the effect of functionality on the CH4 adsorption property and CO2/CH4 selectivity of modified irmof-3 structures which include a diverse range of functional groups. The result shows that phenyl groups containing nitrogen (e.g. pyrazine, pyridine) and carboxyl group are able to increase the interaction energy between gas and mof, thereby increasing the gas adsorption capacity. In addition, transition metals can significantly enhance the CO2/CH4 selectivity. The straight-chain alkyl group and aniline groups just slightly improve the material property compared to other functional groups. We also note that materials with more than 50 percent of modification do not show a good performance at high pressure range (35–40 atm) due to its low porosity. We herein show that the functionalization of IRMOF-3 can remarkably improve the CH4 uptake and CO2/CH4 separation; particularly, GCMC simulation is demonstrated as a beneficial tool to aid experimental chemists in designing new promising porous materials.
Highlights
The anthropogenic emission of CO2 from industrial production processes and transportation has greatly affected the environment and developing economic issue
metal-organic frameworks (MOFs) materials have been synthesized in previous literature [3, [4] by psm method, our MOF proposed models contain 50 % substituent groups due to the fact that too much attached substituent possibly lead to a decreasing in gas adsorption capacity [20]
We investigated CO2/CH4 selectivity by employing ideal adsorbed solution theory
Summary
The anthropogenic emission of CO2 from industrial production processes and transportation has greatly affected the environment and developing economic issue. CH4 is another strategic interesting gas that is negative greenhouse effect and is the main component of the natural gas. It is considered as cleaner energy carrier than petroleum oil due to higher hydrogen to carbon ratio lead to lower the carbon emission. Through the physisorption-based processes involving porous solids offer an efficient storage/capacity alternative to ability Trang 76 adsorption of porous metal-organic frameworks (MOFs) that they have attracted attention during the past decades in the field of gas adsorption/separation both experimentally and theoretically. In addition to obtain new MOFs, a number of techniques have been applied on well-defined MOFs such as changing the network topology, doping of organic ligands or metal ions into the framework. Attaching different functional groups on the organic linking component by post-
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
