期刊论文

中文

黑龙江大学工程学报

2095-008X

2015

3

39-45

10.13524/j.2095-008x.2015.03.044

衡阳市科技局基础研究资助项目（2013KJ23）；

本校为第一机构

基于已有的实验基础上，利用量子化学方法结合Genecp基组水平上研究了噻吩分子与3种过渡金属M＝（Mo ，Pd ，Sn）的吸附微观行为。计算结果表明：不同的过渡金属原子对噻吩分子的吸附存在着不同的吸附位，过渡金属Mo吸附存在多种吸附位以β、θ位为主，且吸附后能量分别降低了328.795 kJ／mol和327.868 kJ／mol；过渡金属Pd吸附以δ位为主，吸附后能量降低了380.654 kJ／mol；过渡金属Sn吸附以α、δ位为主，吸附后能量分别降低了272.514和512.130 kJ／mol。吸附能量的计算应考虑零点能的校正，B3LYP方法在构型优化和能量计算上均具有较高的精度和优势。

Based on the existing experiment, Gaussian 03 package to study the adsorption of microscopic behavior between thiophene molecule and three transition metals as M= （Mo, Pd, Sn） were used, which combine with the quantum chemistry method and the genecp basis set. It is showed that there are many different molecular adsorb patterns between the different transition metal atoms and thiophene. The transition metal Mo is given more priority to occur the 13 and 0 adsorbing model, and the decreased energy was 328. 795 and 327. 868 kJ/mol respectively, ...