Enhancement of Carbon Dioxide Adsorption by Lithium Decorating and Fullerene Encapsulating in Metal-Organic Frameworks

Abstract:

Using grand canonical Monte Carlo method, the capacities of CO₂ adsorption in IRMOF-12 and-14 are simulated at ambient conditions. We have theoretically found that CO₂ uptake can be greatly enhanced by either lithium doping or fullerene impregnating, and the influence of the Li doping is more significant than that of C₆₀ impregnation. Furthermore, the CO₂ storage capacities of IRMOFs after both Li doping and C₆₀ impregnating are improved to be about 30 times those of corresponding pristine structures. To further understand the mechanism, we analyzed the distribution pattern of CO₂ adsorption in materials and investigated the relationships between CO₂ uptakes and crystal density, surface area per volume and per mass, and pore volume per volume and per mass in detail.

• Periodical: Advanced Materials Research (Volume 773)
• Pages: 927-931
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.773.927
• Online since: September 2013
• Authors: Rui Feng Lu, De Wei Rao, Zhao Shun Meng, Kai Ming Deng
• Keywords: Carbon Dioxide Storage, Fullerene Impregnation, Lithium Doping, Metal-Organic Framework

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