Journal
CURRENT APPLIED PHYSICS
Volume 15, Issue 9, Pages 1070-1074Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cap.2015.06.011
Keywords
Metal organic frameworks; Adsorption; Gaseous mixture; GCMC and DFT theory
Funding
- Fundamental Research Funds for the Central Universities of China [DUT15RC(4)11]
- Liaoning Provincial Doctor Startup Foundation of China [20141019]
- Scientific Research Foundation for the Returned Overseas Chinese Scholars
- State Education Ministry
- National Natural Science Foundation of China [21137001, 21373042]
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Environmental problems due to the discharge of gases, including NO and CO2, in addition, diseases caused by improper concentration of NO and CO2 in vivo must be resolved. In this study, Grand canonical Monte Carlo (GCMC) simulations are combined with density functional theory (DFT) to calculate the adsorption of NO and CO2 from a dual-component mixture to the Cu-BTC metal organic framework. The results show that the adsorption isotherms for various molar ratios of the gaseous mixture followed a Langmuir distribution. At higher pressures more CO2 than NO was adsorbed by Cu-BTC, with NO showing a tendency to desorb. However, better results for adsorption of NO were observed at lower pressures. For the different pressure and molar ratios of the gaseous mixture examined, more CO2 than NO was always adsorbed. Compared with three-way catalysts, Cu-BTC offers benefits to adsorption of CO2 and NO from gaseous mixtures without increased durability problems. (C) 2015 Elsevier B.V. All rights reserved.
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