Theoretical Investigation on SO2/CO2 Selective Adsorption of DUT-4
The emission of SO2 from fossil fuel combustion without treatment will lead to various environmental and health hazards.The selective capture of SO2 using(Metal-organic framework)MOFs as adsorbent is a promising technology for flue gas desulfurization.In this paper,first-principles density functional theory(DFT)calculation and Grand Canonical Monte Carlo(GCMC)simulation were used to study the adsorption mechanism of Al based MOFs material DUT-4 on pure SO2 and CO2,and the adsorption selectivity of SO2/CO2 mixture gas was explored.It was found that low temperature,high pressure,high SO2 ratio could improve the selectivity of SO2 in flue gas.
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