氮氧化物在Cu-[M′]MOR(M′=Al,Fe)中吸附的量子化学  

Quantum Chemistry of Nitrogen Oxide Adsorption in Cu-[M′]MOR(M′=Al,Fe)

作　　者：刘洁翔[1] 魏贤[1] 

机构地区：[1]河北工业大学化工学院,天津300130

出　　处：《石油学报（石油加工）》2012年第S1期141-145,共5页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：河北省自然科学基金(B2011202118)项目资助

摘　　要：采用密度泛函理论(DFT)研究了铜离子交换的丝光沸石(Cu-[Al]MOR和Cu-[Fe]MOR)分子筛对NOx分子的吸附,获得吸附复合物的平衡几何结构参数和吸附能。还对Cu-[Al]MOR和Cu-[Fe]MOR分子筛的抗硫、抗水及抗氧化性能进行了研究和分析。结果表明,NOx分子以η1-N模式吸附在Cu-[Al]MOR和Cu-[Fe]MOR分子筛中的结构比η1-O模式更稳定。NOx以η1-N吸附模式在Cu-[Al]MOR中吸附强度的次序为NO>NO2>N2O;在η1-O吸附模式中为NO2>NO>N2O;NOx分子在Cu-[Fe]MOR分子筛中吸附强度的次序均为:NO2>NO>N2O。相比Cu-[Al]MOR,Cu-[Fe]MOR对NOx分子的吸附影响较大。NOxadsorption in copper ion-exchanged mordenite(Cu-[Al]MOR 和 Cu-[Fe]MOR)wasinvestigated by the density functional theory(DFT).The equilibrium structure parameters andadsorption energies were obtained.The results indicated that η1-N mode was more stable than η1-Omode in Cu-[Al]MOR and Cu-[Fe]MOR.The adsorption strength of NOxin Cu-[Al]MOR followedthe orders of NO > NO2> N2O inη1-N mode and NO2> NO > N2O in η1-O mode;those in Cu-[Fe]MOR followed the order of NO2> NO >N2O.Cu-[Fe]MOR had a larger effect on NOxmolecule adsorption compared with Cu-[Al]MOR.The resistance capability of Cu-[Al]MOR and Cu-[Fe]MOR to SO2,H2O and O2 were also studied and analyzed.

关 键 词：丝光沸石 吸附 氮氧化物 吸附能 量子化学 

分 类 号：O643.36[理学—物理化学]