The main contents are organized as the following:(1) Adsorption of methanol on (111) surface of coinage has been investigated by DFT method, at the generalized gradient approximation (GGA) level.

• 具体研究内容及其结果如下:1采用密度泛函理论(DFT)和广义梯度积分(GGA)的方法,对甲醇在Cu(111),Ag(111)和Au(111)面四种位置(top, bridge, hcp, fcc)的吸附和解离行为进行研究。