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对于Pt单晶而言，不同晶面其最稳定的吸附位置也不同。例如，Pt(111)表面不同吸附位的结合能相近(约为0.40～0.5ev)。而Pt(100)晶面为C4、局部点群对称性，由于存在三类不等价势能面，分别与表面三类不等价吸附位顶位(T)，桥位(B)和空洞(H)位对应，势必会造成不同吸附位的吸附能不同。Yao等采用密度泛函理论对吸附位顶位(T)，桥位(B)和空洞(H)位进行计算，结果表明，H原子最容易在桥位吸附，吸附能最高为0.91ev，文献xu33采用B3LYP簇模犁的计算结果也表明桥位吸附能量更大。Arvia proved that it was more favorable for H atoms to absorb into Pt surface at bridge sites by EHMO theoretical calculation.我们采用第一性原理进行了计算，也得出了同样的结论，从而进一步证实了在桥位，更有利于发生反应。 As far as single-crystal Pt is concerned, the most stable adsorption position is related to the miller index of crystal planes. For example, for Pt(111), binding-energy which belongs to different adsorption is similar (about 0.40~0.50ev). Meanwhile, for Pt (100), it is belong to C4, local point group of symmetry. Because there are three kinds of non-equivalence potential surfaces, which are corresponding to three kinds of non-equivalence surface adsorption sites: atop site, bridge site, hollow site, respectively, it is an inevitable result that the adsorption energy of different adsorption sites is different. Yao calculated absorption situation at atop site, bridge site, hollow site, respectively by using density functional theory. It was indicated that H atom was most easily absorbed onto bridge site, with a maximum adsorption energy of 0.91ev. Xu proved that the adsorption energy was largest at bridge site using B3LYP cluster mould. Arvia proved that it was more favorable for H atoms to absorb onto Pt surface at bridge sites by EHMO theoretical calculation. We draw the same conclusion by first principle calculation, and it further proved it was favored for the reaction carrying on at bridge site. [ Last edited by zhangzhiweia on 2010-12-15 at 18:01 ] |
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