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.
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- 具體研究?jì)热菁捌浣Y果如下:1采用密度泛函理論(DFT)和廣義梯度積分(GGA)的方法,對甲醇在Cu(111),Ag(111)和Au(111)面四種位置(top, bridge, hcp, fcc)的吸附和解離行為進(jìn)行研究。
