DUT-4选择性吸附SO_(2)/CO_(2)混合气体中SO_(2)的理论研究

Theoretical Investigation on SO_(2)/CO_(2) Selective Adsorption of DUT-4

金属有机骨架(MOFs)作为吸附剂选择性捕获SO_(2)是一种有前景的烟气脱硫技术。采用密度泛函理论(DFT)计算和巨正则蒙特卡罗(GCMC)模拟,研究铝基MOFs材料DUT-4对纯SO_(2)和CO_(2)的吸附机理,并探究其对SO_(2)/CO_(2)混合气体的吸附选择性。结果表明:由于金属中心的高静电势梯度和羟基中Hμ-oh与气体分子间的氢键作用,使得DUT-4吸附剂中SO_(2)与CO_(2)主要吸附在靠近金属中心的位置。低温、高压、高SO_(2)比例均会提高DUT-4对烟气中SO_(2)的吸附选择性。

The emission of SO_(2) from fossil fuel combustion without treatment will lead to various environmental and health hazards.The selective capture of SO_(2) 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 SO_(2) and CO_(2),and the adsorption selectivity of SO_(2)/CO_(2) mixture gas was explored.It was found that low temperature,high pressure,high SO_(2) ratio could improve the selectivity of SO_(2) in flue gas.