摘要
采用巨正则蒙特卡罗方法模拟了CO_2在FAU分子筛上的吸附情况,比较了不同CO_2逸度下,CO_2在分子筛模型上的吸附位、吸附量的变化,拟合了其吸附等温线。结果表明:在吸附饱和状态下,分子筛的孔结构越大,对CO_2的吸附量越大,对于比CO_2分子更小的微孔结构,吸附几乎不发生;在低逸度下,CO_2的吸附主要发生在小孔内,随着逸度的提高,CO_2的吸附量迅速上升;在高逸度下,吸附量的提高主要发生在大孔内;FAU分子筛吸附CO_2的过程符合Ⅰ型Langmuir吸附等温线,在高压下对CO_2的吸附能力远大于低压下的吸附能力。
The adsorption of CO2 on FAU zeolite was simulated by grand canonical Monte Carlo method. The adsorption locations and average adsorption quantities of CO2 on zeolite under different fugacity were compared, and the adsorption isotherms were fitted. The results show that： In the saturated state, the larger the pore structure is, the more CO2 can be absorbed, and CO2 can not be absorbed in the pore structure smaller than CO2 molecule; Under the condition of low CO2 fugacity, CO2 is adsorbed in small pores mainly, and its adsorption quantity is increased rapidly with the increase of fugacity; Under the condition of high CO2 fugacity, the CO2 adsorption quantity is increased in big pores mainly; The adsorption process of FAU zeolite to CO2 meets the type I Langmuir adsorption isotherm, and the adsorption capacity under high pressure is much higher than that under low pressure.
作者
高俊炜
陈振乾
Gao Junwei Chen Zhenqian(School of Energy and Environment, Southeast University, Nanjing Jiangsu 210096, China)
出处
《化工环保》
CAS
CSCD
北大核心
2016年第6期661-665,共5页
Environmental Protection of Chemical Industry
基金
国家自然科学基金项目(51276041)
