环丙烷在铜表面解离吸附过程的理论研究

A Theoretical Study of Dissociative Adsorption of Cyclopropane on the Copper Surface

采用密度泛函理论研究了吸附在铜表面的环丙烷的解离吸附过程.环丙烷在大约10eV能量的照射下被激发到第一激发态,处于激发态的分子与铜表面相互作用,电子从铜表面向环丙烷转移使环丙烷的碳碳键活化.根据对各种可能中间态的能量分析,提出了环丙烷在铜表面解离吸附的可能路线,计算的结果证实最稳定的吸附物种是含两个铜原子的五元环化合物.

The dissociative adsorption of cyclopropane on the copper surface was studied using density functional theory. A cyclopropane molecule was shifted to the first excited state under an irradiation about 10 eV. The cyclopropane molecule of excited state interacted with the surface copper. Therefore,the electrons were transferred from copper to cyclopropane. As a result, the bond of carbon and carbon was activated. The possible routes of adsorption have been proposed based on our calculations. The result of calculation indicated that metallacyclopentane was the most stable species.