以构型导向Monte Carlo(CBMC)方法模拟了体系温度为298 K,气体压强为0．1~100 kPa下Cu-BTC对SO2、CO2、NO2吸附密度分布.并利用密度泛函理论(DFT)研究了Cu-BTC单元结构对客体分子(SO2、CO2、NO2)的吸附能.结果表明,Cu-BTC 单元结构对 SO2具有更高的吸附能.在比较了3种气体吸附过程后,进一步指出,在单一气体吸附与竞争吸附过程中,Cu-BTC对二氧化物气体粒子分子筛效应是其本身的结构能量差异以及客体分子能量差异综合作用的结果.
Configurational-bias monte carlo (CBMC)techniques were combined to simulate the adsorption densi-ty field about SO2 ,CO2 and NO2 at 298 K,0.1-100 kPa in copper (Ⅱ)benzene-1,3,5 tricarboxylate (Cu-BTC).Density funational theory (DFT)were combined to explain the adsorption energy of the Cu-BTC’s struc-ture unit for guest molecules (SO2 ,CO2 ,NO2 ).The research result shows that the structure unit of Cu-BTC had higher adsorption energy for SO2 .With the comparison on adsorption process of three kinds of gases,fur-ther noted that The obvious molecular sieving effect of Cu-BTC for dioxide gas with the process of pure compo-nent sorption and mixture component adsorption is caused by the binding energies’difference of structure and guest molecules.
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