Journal
MICROPOROUS AND MESOPOROUS MATERIALS
Volume 256, Issue -, Pages 25-31Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.micromeso.2017.07.051
Keywords
CO2 capture; MOF; Heterocyclic ligand; Working capacity
Categories
Funding
- National Natural Science Foundation of China [51676079, 51661145010]
- Natural Science Foundation of Hubei Province [2015CFA046]
- Foundation of State Key Laboratory of Coal Combustion [FSKLCCB1701]
Ask authors/readers for more resources
For equilibrium-based CO2 capture, a high CO2 adsorption amount and working capacity of adsorbents to fulfill different conditions are desired. In this work, we investigated the CO2 adsorption in four UiO type MOFs comprising N, S, and O heterocyclic ligands. Our grand canonic Monte Carlo (GCMC) simulation results show that the CO2 adsorption amount in MOFs comprising N (UiO(BPYDC)), S (Zr-BTDC), and O (Zr-BFDC) heterocyclic ligands is higher than that in their parent MOF, UiO-67. The MOFs comprising O heterocyclic ligand (Zr-BFDC) shows the highest CO2 adsorption amount, which is 4 times higher than that of UiO-67 at 1 bar. In addition, we also found that by changing the heteroatoms on the ligands, the CO2 worldng capacity can be precisely tuned. For post-combustion CO2 capture, Zr-BFDC shows the highest working capacity due to the relative steepness isotherms. However, for syngas purification, due to the higher partial pressure of CO2, the relative steepness of the CO2 isotherms for Zr-BFDC is less of an advantage, resulting in working capacities that are less than those of Zr-BTDC and UiO(BPYDC). For biogas stream purification, UiO(BPYDC) shows the highest working capacity. Furthermore, density functional theory (DFF) calculations revealed that the incorporation of heteroatoms alters the distribution of charge in the system, introducing regions of negative charge around heteroatoms, leading to enhanced interactions between framework atoms and CO2 molecules. (C) 2017 Elsevier Inc. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available