摘要
用从头算原子簇模型近似模拟了CO吸附在Pt-Ru合金表面,计算了在平衡状态时的结构和振动光谱,发现它们与实验值极其一致。同时也发现在Pt-Pt4-Pt2Ru2CO原子簇模型中Pt-C键长们明显比在Pt-Pt4-Pt4CO原子簇模型中长,结合能147 kJ/mol也低于在Pt-Pt4-Pt4CO原子簇模型中的情况。这说明Pt-Pt4-Pt2Ru2CO原子簇更不容易CO"中毒"。
Using the ab initio cluster model, the adsorption of CO on the Pt-Ru alloys surfaces was approximately simulated. The calculated equilibrium geometries and vibrational frequencies were found to be rather in agreement with experimental ones. The Pt-C bond length was slightly longer in the Pt-Pt4-Pt2Ru2CO cluster than that in the Pt-Pt4-Pt4CO, and its adsorption energy 147 kJ/mol was lower than that in Pt-Pt4-Pt4CO, which explained that the Pt-Pt4-Pt2Ru2 cluster was not easily CO ＂poison＂.
出处
《辽宁工业大学学报（自然科学版）》
2008年第4期274-277,共4页
Journal of Liaoning University of Technology(Natural Science Edition)
基金
辽宁工业大学教师科研基金资助项目
