噻吩在Ni(100),Cu(100),Co(100)表面吸附的密度泛函研究  

A DFT study on adsorption of thiophene on (100) surfaces of Ni,Cu,and Co

作　　者：赵亮[1] 陈燕[1] 高金森[1] 陈玉[1] 

机构地区：[1]中国石油大学(北京)重质油国家重点实验室,北京102249

出　　处：《分子科学学报》2010年第1期18-22,共5页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20725620);教育部博士点新教师基金资助项目(2009007120008)

摘　　要：采用密度泛函理论对噻吩分子在Ni(100),Cu(100)和Co(100)表面的吸附构型进行了GGA/PBE水平上的计算,通过比较吸附能及各结构参数,预测了各金属的脱硫活性.结果表明:噻吩在Ni表面发生了作用力较强的化学吸附,噻吩的S—C键有解离趋势;在Cu表面发生的是作用力较弱的物理吸附,噻吩分子构型并未发生较大变化;而噻吩在Co表面的吸附作用最强,噻吩的S—C键已经发生解离,和Co原子之间的距离已经达到甚至短于Co—S键的键长.这说明,金属的吸附脱硫活性为Co>Ni>Cu,与实验研究结果一致.此3种金属最稳定的分子吸附位均为hol45位.The adsorptions of thiophene on Co（100）, Ni（100） and Cu（100） surfaces have been investigated for exploring the adsorption desulphurization activities by the density functional theory method （periodic DMol3） at the GGA/PBE level. It was observed that the adsorption energies decrease in the order of Co（100）, Ni（100）, Cu（100） the lowest, which is in reasonable agreement with the instantaneous activity of experimental results. In addition, it was also revealed that the most stable molecular adsorption structures on （100） surfaces were quite similar, where thiophene adsorbs on top of a 4-fold hollow with the symmetry axis rotated 45° from the metal rows.

关 键 词：噻吩 吸附 脱硫 密度泛函理论 

分 类 号：O641[理学—物理化学]