苯在Ru-Zn/Ru(0001)合金表面上的吸附<br /> ——密度泛函研究<br />
Journal Title: Science Paper Online - Year 2008, Vol 3, Issue 12
Abstract
为了理解苯在Ru-Zn合金催化剂上的部分加氢催化机理，采用密度泛函方法对苯在Ru-Zn/Ru(0001)面上的吸附进行理论研究。计算结果表明，当苯的碳原子或者共轭双键直接位于表面Zn原子的atop位时，其吸附热较Ru(0001)面上的类似吸附状态下降约60%．Zn原子与苯环C原子之间的排斥作用导致苯环的成键轨道与表面Ru原子的价层轨道之间的空间对称性下降，从而不利于苯与合金表面的键合。当吸附位离开Zn原子时，邻近Zn原子对于苯的吸附基本没有影响。
Authors and Affiliations
Peiqing YUAN, Yueming MA, Huimin HE, Zhenmin CHENG, Weikang YUAN
Keywords
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- EP ID EP123778
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