摘要
采用密度泛函理论方法,运用平板模型对噻吩分子在PtNi2/Ni(111)表面的水平吸附进行了结构优化和能量计算.结果表明:bridge-hollow-1位的吸附最稳定,但是bridge位吸附对噻吩的影响最大.噻吩吸附在表面上时,S原子向上翘起,C原子与表面Ni原子的作用比与Pt原子紧密,表面原子与噻吩的匹配程度决定了吸附的强度和吸附后S—C键和C—C键的活泼性.噻吩以bridge-hollow-1和bridge位吸附时分子与表面之间的电子给予与反馈最多,分子最活泼,而且除了C(1)—S键以外,环上C(1)—C(2)键活化程度也较好,而bridgehollow-2位吸附后噻吩分子中C(2)—C(2)键比较容易发生断裂.
The adsorption of thiophene on the PtNi2/Ni（111）surface has been optimized and studied using slab mode based on the density functional theory calculations.The results show that the bridgehollow-1site adsorption is the most stable adsorption mode,while the bridge adsorption gains the most influence for the molecule.The S atom of adsorbed thiophene is twisted to vacuum.The strong interaction between the molecule and Ni atoms is closer than that with Pt atoms,and the activity of C—S and C—C bond is correlated with the matching degree between surface and thiophene molecule.The back-donation effect from surface to thiophene molecule is strong in bridge-hollow-1and bridge adsorption,leading to a strong activity.Besides C—S bond,C（1）—C（2）bonds also presents a satisfactory activation for the bridge-hollow-1and bridge adsorption,while C（2）—C（2）bond in bridgehollow-2adsorption is more activated than C（1）—C（2）bond.
出处
《分子科学学报》
CAS
CSCD
北大核心
2015年第5期377-383,共7页
Journal of Molecular Science
基金
辽宁省高等学校优秀人才支持计划资助项目(LJQ2011034)
