DUT-4选择性吸附SO2/CO2混合气体中SO2的理论研究
Theoretical Investigation on SO2/CO2 Selective Adsorption of DUT-4
黄啸翔 1倪超1
作者信息
- 1. 煤炭加工与高效洁净利用教育部重点实验室,江苏 徐州 221116;中国矿业大学 化工学院,江苏 徐州 221116
- 折叠
摘要
金属有机骨架(MOFs)作为吸附剂选择性捕获 SO2 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SO2和CO2的吸附机理,并探究其对 SO2/CO2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SO2与CO2主要吸附在靠近金属中心的位置.低温、高压、高SO2比例均会提高DUT-4对烟气中SO2的吸附选择性.
Abstract
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.
关键词
DFT/GCMC/金属有机框架/SO2/CO2/选择性吸附Key words
DFT/GCMC/Metal-organic frame/SO2/CO2/Selective adsorption引用本文复制引用
出版年
2024
NETL
NSTL
万方数据