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zhangzhiweia(金币+5, 翻译EPI+1):谢谢，您辛苦了。 2010-12-11 19:11:05
In Fig.2 and Fig.3, it is found that the valence electrons at the Fermi energy (EF) level are mainly dominated by 5d-, 6s-state of Pt and 1s-state of H. The calculated results are in agreement with the document*
By comparing fig.2(a) and fig2(b),fig3(a) and fig3(b), it revealed that both of the main peak values and peak values which was at the Fermi level were reduced, which meant that at hollow sites, the H atom could be absorbed onto Pt(100) surface, and the reaction could happen. Meanwhile, after reaction, the system energy was decreased so that the system became more stable. Furthermore, after reaction, the DOS value of Pt increased, and the DOS value of H decreased. It was indicated that when the H atom was absorbed onto Pt(100) surface, the electrons of H transferred to the Pt(100) surface. The lost electron of H atom was obtained by Pt atom during the reaction.
as shown in fig.2(a) and fig.2(b), for hollow sites, the main peak of DOS which belongs to H atom distributed mainly between -0.26 and -0.21ev, with weak peaks between –0.17 and 0.12 eV. The main peak of DOS which belongs to Pt atoms distributes mainly between -0.25 and -0.22ev, and the DOS mainly conclude the 5d-, 6s-state of Pt. therefore,for hollow sites, it was found that the DOS overlapped scarcely. In other words, there was hybridization between H atom and Pt atom, however, the degree of hybridization was very low. Hence, for hollow sites, the ability for H absorbed into Pt(100) surface is low too. |
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