二甲醚在Pt(100)表面吸附的密度泛函理论研究

Density Functional Theory Study of Dimethyl Ether Adsorption on Pt(100) Surface

采用密度泛函理论(DFT)方法结合周期性平板模型,研究了二甲醚(DME)分子在Pt(100)表面上的吸附.通过对不同吸附位(顶位、空位和桥位)下的几何结构、吸附能和mulliken电荷布局计算发现,吸附后C-O键和C-H键都有不同程度的伸长,top位的吸附能最大,hcp位最小;top位吸附有利于C-O键的断裂,bri位吸附则更利于C-H键的断裂。

Density functional theory and periodic modeling structure were used to study the adsorption of dimethyl ether on three different adsorption sites （top, hcp, and bri） of Pt（100） surface. The adsorption was discussed in terms of geometric structure, adsorption energy, and mulliken atomic population analysis. The results show that the top site is the most stable adsorption site. In the equilibrium adsorption model, both （2-0 and C-H bonds are elongated. The top site adsorption favors the （2-0 dissociation and the hri site adsorption favors the C-H dissociation.