乙炔在CuCl(111)表面吸附的密度泛函理论研究

DFT Study of Acetylene Adsorption on CuCl(111) Surface

采用量子化学的密度泛函理论方法,探讨了乙炔分子在CuCl(111)表面上的吸附。对5个不同吸附位置上的吸附能、优化结构、震动频率进行了分析,并与实验值进行了对比。模拟结果表明:乙炔在Top-Cu位的吸附比较稳定,吸附能为26.53kJ/mol;C≡C键长频率变小,键长增大;乙炔在CuCl上的吸附为物理吸附。

Density functional theory（DFT） and periodic modeling structure were used to study the adsorption of acetylene.Four possible adsorption sites were considered： top,hollow,bridge and Cl-site.For each case,adsorption energies,optimized geometries and vibration frequencies were calculated and compared with the experimental data.The calculated results indicate that acetylene adsorption on surface top site is the most favorable with an adsorption energy of 26.53 kJ/mol.