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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), at the same time, comparing fig3(a) and fig3(b), we will find that after reaction, both main peak values and peak value which was at the Fermi level were reduced. This meant that at hollow sites, the H atom can be absorbed into Pt(100) surface, and the reaction can carry on. Meanwhile, after reaction, the system energy had been decreased so that the system became more stable. Furthermore, after reaction, the DOS value of Pt increased, meanwhile, the DOS value of H decreased. It was indicated that when the H atom was absorbed into Pt(100) surface, the electron of H transferred to the Pt(100) surface. The electron of H atom was lost, and the lost electron was obtained by Pt atom during the reaction. Seen from fig.2(a) and fig.2(b), for hollow sites, the main peak of DOS which belongs to H atom distribute mainly between -0.26 and -0.21ev. In the meantime, there is DOS between –0.17 and 0.12, but the peak value is very small. 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. So that we can know that for hollow sites, 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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zhangzhiweia(金币+5, 翻译EPI+1):谢谢，您辛苦了。 2010-12-11 19:11:05
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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. |
2楼2010-12-11 18:45:54
zhangzhiweia(金币+5):谢谢，您辛苦了。 2010-12-11 19:11:15
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你还不如附上中文！都不太清楚你在表达什么！ 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 reference*. By comparing fig.2 and fig3, it was found that both main peak values and other peak value at the Fermi level was were reduced after reaction. It meant that at hollow sites, the H atom can be absorbed on Pt(100) surface and reaction. Meanwhile, the system energy decreased and thus the system became stable. Furthermore, the DOS value of Pt increased while the DOS value of H decreased. It was indicated that when the H atom was absorbed on Pt(100) surface, the electron of H might be transferred to the Pt(100) surface and was captured by Pt atom during the reaction. As shown in fig.2(a) and fig.2(b), for hollow sites, the main DOS peak of H atom mainly located within the range of -0.26 and -0.21ev. In addition, there is the small peak with DOS peak value between –0.17 and 0.12. the main DOS peak of Pt atoms mainly distributes between -0.25 and -0.22ev, and the DOS mainly contianed the 5d-, 6s-state of Pt. Accordingly, the DOS is overlapped scarcely for hollow sites. In another word, there was hybridization between H atom and Pt atom. However, the hybridizating degree was much low and the ability for H absorbed into Pt(100) surface is low too for hollow sites. |
3楼2010-12-11 18:53:03