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zhangzhiweia

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對(duì)于Pt單晶而言，不同晶面其最穩(wěn)定的吸附位置也不同。例如，Pt(111)表面不同吸附位的結(jié)合能相近(約為0.40～0.5ev)。而Pt(100)晶面為C4、局部點(diǎn)群對(duì)稱性，由于存在三類不等價(jià)勢(shì)能面，分別與表面三類不等價(jià)吸附位頂位(T)，橋位(B)和空洞(H)位對(duì)應(yīng)，勢(shì)必會(huì)造成不同吸附位的吸附能不同。Yao等采用密度泛函理論對(duì)吸附位頂位(T)，橋位(B)和空洞(H)位進(jìn)行計(jì)算，結(jié)果表明，H原子最容易在橋位吸附，吸附能最高為0.91ev，文獻(xiàn)xu33采用B3LYP簇模犁的計(jì)算結(jié)果也表明橋位吸附能量更大。Arvia proved that it was more favorable for H atoms to absorb into Pt surface at bridge sites by EHMO theoretical calculation.我們采用第一性原理進(jìn)行了計(jì)算，也得出了同樣的結(jié)論，從而進(jìn)一步證實(shí)了在橋位，更有利于發(fā)生反應(yīng)。

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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1樓 2010-12-15 07:56:21

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zhangzhiweia

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呵呵，我先自己翻譯了一下，請(qǐng)幫我潤(rùn)色潤(rùn)色吧。

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3樓2010-12-15 18:02:45

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zerohead

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zhangzhiweia(金幣+5, 翻譯EPI+1): 2010-12-17 00:56:32

對(duì)于Pt單晶而言，不同晶面其最穩(wěn)定的吸附位置也不同。

For the Pt single crystal, the most stable absorption locations are different for different lattice planes.

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2樓2010-12-15 18:02:31

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zerohead

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引用回帖:

Originally posted by zhangzhiweia at 2010-12-15 18:02:45:
呵呵，我先自己翻譯了一下，請(qǐng)幫我潤(rùn)色潤(rùn)色吧。

we say "platinum single crystal" or "single crystal of platinum."

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4樓2010-12-17 02:55:44

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zerohead

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To avoid using two "for"s closely, the second sentence can be rewritten as:

For example, the adsorption binding energies at different locations of Pt (111) are quite similar (about 0.40~0.50eV).

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5樓2010-12-17 03:09:25

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