摘要
应用密度泛函理论计算研究吡咯和吡啶分子在Li+,Na+,K+,Cu+,Ag+等阳离子交换的Y分子筛的π-络合吸附作用。计算基于16T(H22Si15AlO22)簇模型,采用BLYP泛函和DNP基组。根据计算的相互作用能,得到吸附作用能的大小顺序为Cu(I)-Y>Ag(I)-Y>Li(I)-Y>Na(I)-Y>K(I)-Y.应用自然键轨道计算探讨了π-络合吸附的机理。
Density functional theory calculation was used to investigate the n-complexation adsorption of nitrogen-containing molecules such as pyrrole and pyridine on ion exchanging faujasite type zeolites with Li＋, Na＋, K＋, Cu＋, Ag＋ cations. The calculations were based on the cluster model of 16T （H22SiIsA1022）, and were performed with BLYP functional and DNP basis set. According to the calculated interaction energies, the adsorption ability of the ion exchanging Y zeolites for pyrrole and pyridine follows the order： Cu（I）-Y 〉Ag（I）-Y 〉Li（I）-Y 〉Na（I）-Y〉 K（I）-Y. The n-complexation adsorption mechanism can be verified by natural bond orbital analysis.
出处
《当代化工》
CAS
2012年第10期1040-1042,1046,共4页
Contemporary Chemical Industry
关键词
密度泛函理论计算
吸附络合物
金属离子交换的分子筛
脱氮
Density functional theory calculation
Adsorption complex
Metal cation exchanged zeolites
Denitrogenation
